Upload tdc_dili.csv
Browse files- tdc_dili.csv +475 -475
tdc_dili.csv
CHANGED
@@ -1,476 +1,476 @@
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SMILES,Y
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CC(=O)OCC[N+](C)(C)C,0
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3 |
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C[N+](C)(C)CC(=O)[O-],0
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4 |
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O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0
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5 |
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O=C(O)c1ccccc1O,0
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6 |
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CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,0
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7 |
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OCC(O)C(O)C(O)C(O)CO,0
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8 |
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NCCCCCC(=O)O,0
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9 |
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CS(C)=O,0
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10 |
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NCCc1ccc(O)c(O)c1,0
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11 |
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ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0
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12 |
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OC1C(O)C(O)C(O)C(O)C1O,0
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13 |
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O=C(O)c1cccnc1,1
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14 |
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Nc1ccc(C(=O)O)cc1,0
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15 |
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CC(C)(CO)C(O)C(=O)NCCC(=O)O,0
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16 |
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NC(=O)c1cnccn1,1
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17 |
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Cc1ncc(CO)c(CO)c1O,0
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Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,0
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19 |
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Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,1
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20 |
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O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,1
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Oc1cccc2cccnc12,1
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22 |
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Nc1c2c(nc3ccccc13)CCCC2,0
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23 |
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CC(=O)Nc1nnc(S(N)(=O)=O)s1,1
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24 |
-
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,1
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25 |
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Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O,1
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26 |
-
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,1
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27 |
-
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0
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28 |
-
NCCCC(O)(P(=O)(O)O)P(=O)(O)O,0
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29 |
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O=c1ncnc2[nH][nH]cc1-2,1
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30 |
-
NC12CC3CC(CC(C3)C1)C2,0
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31 |
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CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0
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32 |
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NCCCNCCSP(=O)(O)O,0
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33 |
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CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0
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34 |
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CN(C)CCC=C1c2ccccc2CCc2ccccc21,0
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35 |
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CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,1
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36 |
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COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,1
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37 |
-
CC(=O)Oc1ccccc1C(=O)O,0
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38 |
-
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,0
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39 |
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CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0
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40 |
-
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,1
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41 |
-
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,1
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42 |
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CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,1
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43 |
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CC(Cc1ccccc1)N(C)Cc1ccccc1,0
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44 |
-
CC(C[N+](C)(C)C)OC(N)=O,0
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45 |
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OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,0
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46 |
-
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,1
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47 |
-
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,1
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48 |
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CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,0
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49 |
-
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0
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50 |
-
CS(=O)(=O)OCCCCOS(C)(=O)=O,1
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51 |
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COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,1
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52 |
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NC(=O)N1c2ccccc2C=Cc2ccccc21,1
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53 |
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CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,0
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54 |
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CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0
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55 |
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CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0
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56 |
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CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,1
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57 |
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Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,1
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58 |
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OC(O)C(Cl)(Cl)Cl,0
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59 |
-
CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0
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60 |
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CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,1
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CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,0
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62 |
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CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1
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63 |
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O=c1[nH]c2cc(Cl)ccc2o1,1
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64 |
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Cc1cc(C2CCCCC2)n(O)c(=O)c1,0
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65 |
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O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0
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66 |
-
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,1
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67 |
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Clc1cccc(Cl)c1NC1=NCCN1,1
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68 |
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CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,1
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69 |
-
CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,1
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70 |
-
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,1
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71 |
-
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,1
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72 |
-
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,1
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73 |
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CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,0
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74 |
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CNCCCN1c2ccccc2CCc2ccccc21,0
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75 |
-
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1
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76 |
-
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,0
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77 |
-
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,1
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78 |
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OCC(S)CS,1
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79 |
-
CN(C)CCOC(c1ccccc1)c1ccccc1,0
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OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,1
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CCN(CC)C(=S)SSC(=S)N(CC)CC,1
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82 |
-
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,0
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83 |
-
CN(C)CCOC(C)(c1ccccc1)c1ccccn1,0
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84 |
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O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0
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85 |
-
CC[N+](C)(C)c1cccc(O)c1,0
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86 |
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CC(O)(P(=O)(O)O)P(=O)(O)O,0
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87 |
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CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1
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88 |
-
N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1,1
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89 |
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CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,1
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90 |
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CC(C(=O)O)c1cccc(Oc2ccccc2)c1,1
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91 |
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CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0
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92 |
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CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0
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93 |
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O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1
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94 |
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Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,0
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95 |
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OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,1
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96 |
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Nc1[nH]c(=O)ncc1F,1
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97 |
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O=c1[nH]cc(F)c(=O)[nH]1,1
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CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0
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99 |
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CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,1
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100 |
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CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1
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101 |
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COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,0
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102 |
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O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,1
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103 |
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NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,1
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104 |
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NCC1(CC(=O)O)CCCCC1,0
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CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,0
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O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,1
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107 |
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COc1ccccc1OCC(O)CO,0
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NC(N)=NCCN1CCCCCCC1,0
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CCCCCCc1ccc(O)cc1O,0
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NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,1
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111 |
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OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0
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NNCCc1ccccc1,0
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CCN(CC)CC(=O)Nc1c(C)cccc1C,0
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114 |
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Nc1cc(-c2ccncc2)c[nH]c1=O,1
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115 |
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COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1
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116 |
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CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0
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CC(C)NNC(=O)c1ccncc1,1
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Cc1cc(C(=O)NNCc2ccccc2)no1,1
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CC(C)NCC(O)c1ccc(O)c(O)c1,0
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120 |
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CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0
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CNC1(c2ccccc2Cl)CCCCC1=O,0
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CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,1
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123 |
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O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,1
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Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,1
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N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,1
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126 |
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CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,1
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127 |
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CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,0
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128 |
-
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0
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129 |
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CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
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130 |
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CNCCCC12CCC(c3ccccc31)c1ccccc12,0
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131 |
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COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,1
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132 |
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Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,0
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133 |
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Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,1
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134 |
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Cc1cccc(Nc2ccccc2C(=O)O)c1C,1
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135 |
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OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,0
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136 |
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CC12CC3CC(C)(C1)CC(N)(C3)C2,0
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137 |
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CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,1
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138 |
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CC(C)NCC(O)c1cc(O)cc(O)c1,0
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139 |
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CN(C)C(=N)N=C(N)N,0
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140 |
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Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,1
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141 |
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Cc1ncc([N+](=O)[O-])n1CCO,1
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142 |
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CC(C)(C(=O)c1cccnc1)c1cccnc1,0
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143 |
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Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,0
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144 |
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COc1ccc(OC)c(C(O)CNC(=O)CN)c1,0
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145 |
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N=c1nc(N2CCCCC2)cc(N)n1O,0
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146 |
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Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0
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147 |
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O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,1
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148 |
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CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,1
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149 |
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CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,1
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150 |
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NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O,0
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151 |
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Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1
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152 |
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O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,1
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153 |
-
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1
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154 |
-
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],1
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155 |
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CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,1
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156 |
-
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,1
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157 |
-
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,1
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158 |
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CN1Cc2c(N)cccc2C(c2ccccc2)C1,1
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159 |
-
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1
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160 |
-
Cc1ccccc1C(OCCN(C)C)c1ccccc1,0
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161 |
-
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,1
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162 |
-
CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1
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163 |
-
CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0
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164 |
-
NCCC(O)(P(=O)(O)O)P(=O)(O)O,0
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165 |
-
CC(C)(CO)C(O)C(=O)NCCCO,0
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166 |
-
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,1
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167 |
-
C#CCN(C)Cc1ccccc1,0
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168 |
-
NC1=NC(=O)C(c2ccccc2)O1,1
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169 |
-
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,1
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170 |
-
CCOc1ccc(NC(C)=O)cc1,1
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171 |
-
Nc1ccc(N=Nc2ccccc2)c(N)n1,0
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172 |
-
CC(COc1ccccc1)N(CCCl)Cc1ccccc1,0
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173 |
-
CC(C)(N)Cc1ccccc1,0
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174 |
-
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1
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175 |
-
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,0
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176 |
-
CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,0
|
177 |
-
CC(C)NCC(O)COc1cccc2[nH]ccc12,0
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178 |
-
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0
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179 |
-
COc1cc(NC(C)CCCN)c2ncccc2c1,0
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180 |
-
CCC1(c2ccccc2)C(=O)NCNC1=O,0
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181 |
-
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)c1,0
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182 |
-
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,1
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183 |
-
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,0
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184 |
-
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0
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185 |
-
CC(C)c1cccc(C(C)C)c1O,0
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186 |
-
CC(C)NCC(O)COc1cccc2ccccc12,0
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187 |
-
CNCCCC1c2ccccc2C=Cc2ccccc21,0
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188 |
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CN(C)C(=O)Oc1ccc[n+](C)c1,0
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189 |
-
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0
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190 |
-
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,1
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191 |
-
Nc1nc2ccc(OC(F)(F)F)cc2s1,1
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192 |
-
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1
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193 |
-
NC(=O)c1ccccc1O,0
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194 |
-
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0
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195 |
-
[Cl-].[Na+],0
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196 |
-
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1
|
197 |
-
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,0
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198 |
-
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,1
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199 |
-
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,1
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200 |
-
Nc1ccc(S(N)(=O)=O)cc1,1
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201 |
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Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1
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202 |
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O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0
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203 |
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CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1,1
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204 |
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CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,1
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205 |
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Cn1nnc2c(C(N)=O)ncn2c1=O,0
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206 |
-
CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,1
|
207 |
-
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0
|
208 |
-
CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0
|
209 |
-
Clc1ccccc1CN1CCc2sccc2C1,1
|
210 |
-
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,1
|
211 |
-
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,1
|
212 |
-
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,1
|
213 |
-
NCC1CCC(C(=O)O)CC1,0
|
214 |
-
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,1
|
215 |
-
OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,0
|
216 |
-
COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,1
|
217 |
-
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,1
|
218 |
-
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1
|
219 |
-
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,1
|
220 |
-
NS(=O)(=O)Cc1noc2ccccc12,1
|
221 |
-
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0
|
222 |
-
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0
|
223 |
-
CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0
|
224 |
-
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0
|
225 |
-
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,0
|
226 |
-
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0
|
227 |
-
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,1
|
228 |
-
CNCC(O)c1ccc(O)c(O)c1,0
|
229 |
-
CC(N)Cc1ccccc1,0
|
230 |
-
CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0
|
231 |
-
CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,1
|
232 |
-
COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1,1
|
233 |
-
CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,1
|
234 |
-
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O,0
|
235 |
-
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,1
|
236 |
-
CCC1C(=O)OCC1Cc1cncn1C,0
|
237 |
-
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0
|
238 |
-
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,0
|
239 |
-
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,1
|
240 |
-
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,0
|
241 |
-
NC(Cc1ccc(O)c(O)c1)C(=O)O,0
|
242 |
-
COc1ccc(OC)c(C(O)C(C)N)c1,0
|
243 |
-
Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,1
|
244 |
-
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,0
|
245 |
-
CSCCC(N)C(=O)O,0
|
246 |
-
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,0
|
247 |
-
O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1,1
|
248 |
-
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,0
|
249 |
-
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,0
|
250 |
-
Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,1
|
251 |
-
NC(N)=NCCCC(N)C(=O)O,0
|
252 |
-
NC(CO)(CO)CO,0
|
253 |
-
CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0
|
254 |
-
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,0
|
255 |
-
c1ccc2c(c1)Nc1ccccc1S2,1
|
256 |
-
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0
|
257 |
-
CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0
|
258 |
-
O=C(O)c1cc(-c2ccccc2)nc2ccccc12,1
|
259 |
-
CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,0
|
260 |
-
CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O,1
|
261 |
-
CNC(C)C(O)c1ccccc1,0
|
262 |
-
COC1C(OC(N)=O)C(O)C(Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,1
|
263 |
-
Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,1
|
264 |
-
CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1,0
|
265 |
-
CC12CC(=CO)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,1
|
266 |
-
CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O,1
|
267 |
-
CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,0
|
268 |
-
CNC(C)Cc1ccccc1,0
|
269 |
-
C[N+](C)(C)CC(O)CC(=O)[O-],0
|
270 |
-
NC(=O)NS(=O)(=O)c1ccc(N)cc1,1
|
271 |
-
S=C=Nc1cccc2ccccc12,1
|
272 |
-
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,0
|
273 |
-
CC(C)(N)CO.Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0
|
274 |
-
CC(=O)Nc1cccc(O)c1,0
|
275 |
-
CC1C(c2ccccc2)OCCN1C,0
|
276 |
-
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,1
|
277 |
-
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,0
|
278 |
-
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,0
|
279 |
-
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,0
|
280 |
-
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,0
|
281 |
-
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2,1
|
282 |
-
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0
|
283 |
-
CC(C)Cc1ccc(CC(=O)O)cc1,1
|
284 |
-
CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O,0
|
285 |
-
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,1
|
286 |
-
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0
|
287 |
-
CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,0
|
288 |
-
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0
|
289 |
-
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,1
|
290 |
-
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,1
|
291 |
-
CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O,0
|
292 |
-
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,0
|
293 |
-
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO,0
|
294 |
-
CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21,1
|
295 |
-
CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,0
|
296 |
-
Nc1ccn(C2CCC(CO)O2)c(=O)n1,1
|
297 |
-
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,0
|
298 |
-
COC(=O)Nc1nc2ccccc2[nH]1,1
|
299 |
-
[Cl-].[NH4+],0
|
300 |
-
C#CCN(C)C(C)Cc1ccccc1,0
|
301 |
-
CC(N)C(O)c1ccccc1,0
|
302 |
-
CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,0
|
303 |
-
CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1.[Br-].[Br-],0
|
304 |
-
[Li+],0
|
305 |
-
O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,1
|
306 |
-
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1,1
|
307 |
-
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,1
|
308 |
-
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,0
|
309 |
-
C=CCOc1ccc(CC(=O)O)cc1Cl,1
|
310 |
-
CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,0
|
311 |
-
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,0
|
312 |
-
CC(=O)NC1C(O)OC(CO)C(OS(=O)(=O)[O-])C1OC1OC(C(=O)[O-])C(O)C(O)C1O,1
|
313 |
-
COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,1
|
314 |
-
CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,0
|
315 |
-
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,1
|
316 |
-
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,1
|
317 |
-
CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,1
|
318 |
-
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,1
|
319 |
-
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1
|
320 |
-
CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,0
|
321 |
-
CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,0
|
322 |
-
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,0
|
323 |
-
O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,1
|
324 |
-
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0
|
325 |
-
CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,0
|
326 |
-
COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,1
|
327 |
-
CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,1
|
328 |
-
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0
|
329 |
-
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,1
|
330 |
-
OCC1OC(n2cnc3c2NC=NCC3O)CC1O,1
|
331 |
-
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,1
|
332 |
-
CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1,1
|
333 |
-
CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1
|
334 |
-
O=c1nc[nH]c2c1ncn2C1CCC(CO)O1,1
|
335 |
-
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0
|
336 |
-
COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,1
|
337 |
-
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0
|
338 |
-
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0
|
339 |
-
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,1
|
340 |
-
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,0
|
341 |
-
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,1
|
342 |
-
CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1
|
343 |
-
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,0
|
344 |
-
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,0
|
345 |
-
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,1
|
346 |
-
COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-],0
|
347 |
-
Nc1ncnc2c1ncn2CCOCP(=O)(O)O,1
|
348 |
-
C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,1
|
349 |
-
CC(c1cc2ccccc2s1)N(O)C(N)=O,1
|
350 |
-
COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C,0
|
351 |
-
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,0
|
352 |
-
CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],0
|
353 |
-
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,1
|
354 |
-
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,0
|
355 |
-
Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1,0
|
356 |
-
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,1
|
357 |
-
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,1
|
358 |
-
Nc1ccn(C2CSC(CO)O2)c(=O)n1,1
|
359 |
-
CNCCC(Oc1cccc2ccccc12)c1cccs1,1
|
360 |
-
Nc1nc(=O)n(C2CSC(CO)O2)cc1F,1
|
361 |
-
Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,1
|
362 |
-
CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,1
|
363 |
-
NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12,1
|
364 |
-
Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1,1
|
365 |
-
CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,0
|
366 |
-
Cc1cc(Br)c(O)c2ncccc12,1
|
367 |
-
CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O,1
|
368 |
-
NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,1
|
369 |
-
CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC,0
|
370 |
-
CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,0
|
371 |
-
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,1
|
372 |
-
Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,1
|
373 |
-
Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,1
|
374 |
-
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,1
|
375 |
-
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,1
|
376 |
-
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,1
|
377 |
-
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,1
|
378 |
-
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,1
|
379 |
-
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O,1
|
380 |
-
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CCl,0
|
381 |
-
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,1
|
382 |
-
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0
|
383 |
-
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,1
|
384 |
-
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,1
|
385 |
-
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,0
|
386 |
-
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,1
|
387 |
-
COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,1
|
388 |
-
CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12,1
|
389 |
-
C=C1C(CO)C(O)CC1n1cnc2c(=O)nc(N)[nH]c21,1
|
390 |
-
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O,0
|
391 |
-
O=C(O)CCCCC1SCC2NC(=O)NC21,0
|
392 |
-
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0
|
393 |
-
COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,1
|
394 |
-
COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O,1
|
395 |
-
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,1
|
396 |
-
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,1
|
397 |
-
CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1,1
|
398 |
-
CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1,1
|
399 |
-
NC(C(=O)O)C1CC(Cl)=NO1,0
|
400 |
-
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,1
|
401 |
-
NCC(O)c1ccc(O)c(O)c1,0
|
402 |
-
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0
|
403 |
-
COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,1
|
404 |
-
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,1
|
405 |
-
COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,1
|
406 |
-
NC1CC1c1ccccc1,0
|
407 |
-
CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,0
|
408 |
-
C[NH+](C)CCOC(c1ccccc1)c1ccccc1.Cn1c2nc(Cl)nc-2c([O-])n(C)c1=O,0
|
409 |
-
C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1,0
|
410 |
-
CC(N)(Cc1ccc(O)cc1)C(=O)O,0
|
411 |
-
CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0
|
412 |
-
COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Gd+3],0
|
413 |
-
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,0
|
414 |
-
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1,1
|
415 |
-
CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,1
|
416 |
-
CC1(C)SC2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O,1
|
417 |
-
CCCc1cc(=O)[nH]c(=S)[nH]1,1
|
418 |
-
S=c1nc[nH]c2nc[nH]c12,1
|
419 |
-
CN1CCCN=C1C=Cc1cccs1,0
|
420 |
-
CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,1
|
421 |
-
Cn1cc[nH]c1=S,1
|
422 |
-
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,0
|
423 |
-
CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,0
|
424 |
-
Nc1nc(=S)c2[nH]cnc2[nH]1,1
|
425 |
-
CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,1
|
426 |
-
CC1NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC1=O.NCCCC(N)CC(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC1=O,0
|
427 |
-
CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,1
|
428 |
-
CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2ccc3c(c2)OCO3)o1,1
|
429 |
-
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,1
|
430 |
-
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,0
|
431 |
-
CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)O)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O,0
|
432 |
-
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,1
|
433 |
-
CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,0
|
434 |
-
CN1C(=C(O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,1
|
435 |
-
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,0
|
436 |
-
CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C21,1
|
437 |
-
CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,0
|
438 |
-
Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1,0
|
439 |
-
COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,0
|
440 |
-
COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314,0
|
441 |
-
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,0
|
442 |
-
C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,0
|
443 |
-
COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314,0
|
444 |
-
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,0
|
445 |
-
CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,0
|
446 |
-
CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,1
|
447 |
-
CN(C)NN=C1N=CN=C1C(N)=O,1
|
448 |
-
O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,1
|
449 |
-
O=C(O)C1=CC(=NNc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,1
|
450 |
-
COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,0
|
451 |
-
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1,1
|
452 |
-
CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O,1
|
453 |
-
CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,1
|
454 |
-
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,1
|
455 |
-
CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,1
|
456 |
-
CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1,1
|
457 |
-
CC(C)CC(CN)CC(=O)O,0
|
458 |
-
CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1,0
|
459 |
-
O=C1C=CC=CC1=C1NC(=C2C=CC=CC2=O)N(c2ccc(C(=O)O)cc2)N1,1
|
460 |
-
COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,0
|
461 |
-
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O,1
|
462 |
-
CCCCCCCCC=CCCCCCCCC(=O)O.NCCO,0
|
463 |
-
CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O,0
|
464 |
-
CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,0
|
465 |
-
CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,1
|
466 |
-
NC1CCCCC1N.O=C([O-])C(=O)[O-].[Pt+2],1
|
467 |
-
Cc1ccc(-n2[nH]c(C)c(NN=C3C=CC=C(c4cccc(C(=O)O)c4)C3=O)c2=O)cc1C.NCCO.NCCO,1
|
468 |
-
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,1
|
469 |
-
C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-],0
|
470 |
-
CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)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,0
|
471 |
-
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O,0
|
472 |
-
CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+],1
|
473 |
-
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],0
|
474 |
-
C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,1
|
475 |
-
O=C1OC(C(O)CO)C(O)=C1O,0
|
476 |
-
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12,1
|
|
|
1 |
SMILES,Y
|
2 |
+
CC(=O)OCC[N+](C)(C)C,0
|
3 |
+
C[N+](C)(C)CC(=O)[O-],0
|
4 |
+
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0
|
5 |
+
O=C(O)c1ccccc1O,0
|
6 |
+
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,0
|
7 |
+
OCC(O)C(O)C(O)C(O)CO,0
|
8 |
+
NCCCCCC(=O)O,0
|
9 |
+
CS(C)=O,0
|
10 |
+
NCCc1ccc(O)c(O)c1,0
|
11 |
+
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0
|
12 |
+
OC1C(O)C(O)C(O)C(O)C1O,0
|
13 |
+
O=C(O)c1cccnc1,1
|
14 |
+
Nc1ccc(C(=O)O)cc1,0
|
15 |
+
CC(C)(CO)C(O)C(=O)NCCC(=O)O,0
|
16 |
+
NC(=O)c1cnccn1,1
|
17 |
+
Cc1ncc(CO)c(CO)c1O,0
|
18 |
+
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,0
|
19 |
+
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,1
|
20 |
+
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,1
|
21 |
+
Oc1cccc2cccnc12,1
|
22 |
+
Nc1c2c(nc3ccccc13)CCCC2,0
|
23 |
+
CC(=O)Nc1nnc(S(N)(=O)=O)s1,1
|
24 |
+
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,1
|
25 |
+
Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O,1
|
26 |
+
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,1
|
27 |
+
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0
|
28 |
+
NCCCC(O)(P(=O)(O)O)P(=O)(O)O,0
|
29 |
+
O=c1ncnc2[nH][nH]cc1-2,1
|
30 |
+
NC12CC3CC(CC(C3)C1)C2,0
|
31 |
+
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0
|
32 |
+
NCCCNCCSP(=O)(O)O,0
|
33 |
+
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0
|
34 |
+
CN(C)CCC=C1c2ccccc2CCc2ccccc21,0
|
35 |
+
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,1
|
36 |
+
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,1
|
37 |
+
CC(=O)Oc1ccccc1C(=O)O,0
|
38 |
+
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,0
|
39 |
+
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0
|
40 |
+
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,1
|
41 |
+
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,1
|
42 |
+
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,1
|
43 |
+
CC(Cc1ccccc1)N(C)Cc1ccccc1,0
|
44 |
+
CC(C[N+](C)(C)C)OC(N)=O,0
|
45 |
+
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,0
|
46 |
+
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,1
|
47 |
+
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,1
|
48 |
+
CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,0
|
49 |
+
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0
|
50 |
+
CS(=O)(=O)OCCCCOS(C)(=O)=O,1
|
51 |
+
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,1
|
52 |
+
NC(=O)N1c2ccccc2C=Cc2ccccc21,1
|
53 |
+
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,0
|
54 |
+
CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0
|
55 |
+
CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0
|
56 |
+
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,1
|
57 |
+
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,1
|
58 |
+
OC(O)C(Cl)(Cl)Cl,0
|
59 |
+
CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0
|
60 |
+
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,1
|
61 |
+
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,0
|
62 |
+
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1
|
63 |
+
O=c1[nH]c2cc(Cl)ccc2o1,1
|
64 |
+
Cc1cc(C2CCCCC2)n(O)c(=O)c1,0
|
65 |
+
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0
|
66 |
+
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,1
|
67 |
+
Clc1cccc(Cl)c1NC1=NCCN1,1
|
68 |
+
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,1
|
69 |
+
CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,1
|
70 |
+
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,1
|
71 |
+
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,1
|
72 |
+
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,1
|
73 |
+
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,0
|
74 |
+
CNCCCN1c2ccccc2CCc2ccccc21,0
|
75 |
+
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1
|
76 |
+
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,0
|
77 |
+
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,1
|
78 |
+
OCC(S)CS,1
|
79 |
+
CN(C)CCOC(c1ccccc1)c1ccccc1,0
|
80 |
+
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,1
|
81 |
+
CCN(CC)C(=S)SSC(=S)N(CC)CC,1
|
82 |
+
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,0
|
83 |
+
CN(C)CCOC(C)(c1ccccc1)c1ccccn1,0
|
84 |
+
O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0
|
85 |
+
CC[N+](C)(C)c1cccc(O)c1,0
|
86 |
+
CC(O)(P(=O)(O)O)P(=O)(O)O,0
|
87 |
+
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1
|
88 |
+
N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1,1
|
89 |
+
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,1
|
90 |
+
CC(C(=O)O)c1cccc(Oc2ccccc2)c1,1
|
91 |
+
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0
|
92 |
+
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0
|
93 |
+
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1
|
94 |
+
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,0
|
95 |
+
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,1
|
96 |
+
Nc1[nH]c(=O)ncc1F,1
|
97 |
+
O=c1[nH]cc(F)c(=O)[nH]1,1
|
98 |
+
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0
|
99 |
+
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,1
|
100 |
+
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1
|
101 |
+
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,0
|
102 |
+
O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,1
|
103 |
+
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,1
|
104 |
+
NCC1(CC(=O)O)CCCCC1,0
|
105 |
+
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,0
|
106 |
+
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,1
|
107 |
+
COc1ccccc1OCC(O)CO,0
|
108 |
+
NC(N)=NCCN1CCCCCCC1,0
|
109 |
+
CCCCCCc1ccc(O)cc1O,0
|
110 |
+
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,1
|
111 |
+
OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0
|
112 |
+
NNCCc1ccccc1,0
|
113 |
+
CCN(CC)CC(=O)Nc1c(C)cccc1C,0
|
114 |
+
Nc1cc(-c2ccncc2)c[nH]c1=O,1
|
115 |
+
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1
|
116 |
+
CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0
|
117 |
+
CC(C)NNC(=O)c1ccncc1,1
|
118 |
+
Cc1cc(C(=O)NNCc2ccccc2)no1,1
|
119 |
+
CC(C)NCC(O)c1ccc(O)c(O)c1,0
|
120 |
+
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0
|
121 |
+
CNC1(c2ccccc2Cl)CCCCC1=O,0
|
122 |
+
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,1
|
123 |
+
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,1
|
124 |
+
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,1
|
125 |
+
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,1
|
126 |
+
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,1
|
127 |
+
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,0
|
128 |
+
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0
|
129 |
+
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
|
130 |
+
CNCCCC12CCC(c3ccccc31)c1ccccc12,0
|
131 |
+
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,1
|
132 |
+
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,0
|
133 |
+
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,1
|
134 |
+
Cc1cccc(Nc2ccccc2C(=O)O)c1C,1
|
135 |
+
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,0
|
136 |
+
CC12CC3CC(C)(C1)CC(N)(C3)C2,0
|
137 |
+
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,1
|
138 |
+
CC(C)NCC(O)c1cc(O)cc(O)c1,0
|
139 |
+
CN(C)C(=N)N=C(N)N,0
|
140 |
+
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,1
|
141 |
+
Cc1ncc([N+](=O)[O-])n1CCO,1
|
142 |
+
CC(C)(C(=O)c1cccnc1)c1cccnc1,0
|
143 |
+
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,0
|
144 |
+
COc1ccc(OC)c(C(O)CNC(=O)CN)c1,0
|
145 |
+
N=c1nc(N2CCCCC2)cc(N)n1O,0
|
146 |
+
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0
|
147 |
+
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,1
|
148 |
+
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,1
|
149 |
+
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,1
|
150 |
+
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O,0
|
151 |
+
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1
|
152 |
+
O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,1
|
153 |
+
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1
|
154 |
+
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],1
|
155 |
+
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,1
|
156 |
+
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,1
|
157 |
+
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,1
|
158 |
+
CN1Cc2c(N)cccc2C(c2ccccc2)C1,1
|
159 |
+
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1
|
160 |
+
Cc1ccccc1C(OCCN(C)C)c1ccccc1,0
|
161 |
+
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,1
|
162 |
+
CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1
|
163 |
+
CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0
|
164 |
+
NCCC(O)(P(=O)(O)O)P(=O)(O)O,0
|
165 |
+
CC(C)(CO)C(O)C(=O)NCCCO,0
|
166 |
+
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,1
|
167 |
+
C#CCN(C)Cc1ccccc1,0
|
168 |
+
NC1=NC(=O)C(c2ccccc2)O1,1
|
169 |
+
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,1
|
170 |
+
CCOc1ccc(NC(C)=O)cc1,1
|
171 |
+
Nc1ccc(N=Nc2ccccc2)c(N)n1,0
|
172 |
+
CC(COc1ccccc1)N(CCCl)Cc1ccccc1,0
|
173 |
+
CC(C)(N)Cc1ccccc1,0
|
174 |
+
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1
|
175 |
+
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,0
|
176 |
+
CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,0
|
177 |
+
CC(C)NCC(O)COc1cccc2[nH]ccc12,0
|
178 |
+
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0
|
179 |
+
COc1cc(NC(C)CCCN)c2ncccc2c1,0
|
180 |
+
CCC1(c2ccccc2)C(=O)NCNC1=O,0
|
181 |
+
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)c1,0
|
182 |
+
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,1
|
183 |
+
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,0
|
184 |
+
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0
|
185 |
+
CC(C)c1cccc(C(C)C)c1O,0
|
186 |
+
CC(C)NCC(O)COc1cccc2ccccc12,0
|
187 |
+
CNCCCC1c2ccccc2C=Cc2ccccc21,0
|
188 |
+
CN(C)C(=O)Oc1ccc[n+](C)c1,0
|
189 |
+
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0
|
190 |
+
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,1
|
191 |
+
Nc1nc2ccc(OC(F)(F)F)cc2s1,1
|
192 |
+
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1
|
193 |
+
NC(=O)c1ccccc1O,0
|
194 |
+
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0
|
195 |
+
[Cl-].[Na+],0
|
196 |
+
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1
|
197 |
+
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,0
|
198 |
+
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,1
|
199 |
+
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,1
|
200 |
+
Nc1ccc(S(N)(=O)=O)cc1,1
|
201 |
+
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1
|
202 |
+
O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0
|
203 |
+
CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1,1
|
204 |
+
CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,1
|
205 |
+
Cn1nnc2c(C(N)=O)ncn2c1=O,0
|
206 |
+
CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,1
|
207 |
+
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0
|
208 |
+
CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0
|
209 |
+
Clc1ccccc1CN1CCc2sccc2C1,1
|
210 |
+
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,1
|
211 |
+
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,1
|
212 |
+
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,1
|
213 |
+
NCC1CCC(C(=O)O)CC1,0
|
214 |
+
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,1
|
215 |
+
OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,0
|
216 |
+
COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,1
|
217 |
+
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,1
|
218 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1
|
219 |
+
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,1
|
220 |
+
NS(=O)(=O)Cc1noc2ccccc12,1
|
221 |
+
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0
|
222 |
+
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0
|
223 |
+
CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0
|
224 |
+
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0
|
225 |
+
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,0
|
226 |
+
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0
|
227 |
+
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,1
|
228 |
+
CNCC(O)c1ccc(O)c(O)c1,0
|
229 |
+
CC(N)Cc1ccccc1,0
|
230 |
+
CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0
|
231 |
+
CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,1
|
232 |
+
COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1,1
|
233 |
+
CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,1
|
234 |
+
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O,0
|
235 |
+
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,1
|
236 |
+
CCC1C(=O)OCC1Cc1cncn1C,0
|
237 |
+
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0
|
238 |
+
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,0
|
239 |
+
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,1
|
240 |
+
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,0
|
241 |
+
NC(Cc1ccc(O)c(O)c1)C(=O)O,0
|
242 |
+
COc1ccc(OC)c(C(O)C(C)N)c1,0
|
243 |
+
Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,1
|
244 |
+
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,0
|
245 |
+
CSCCC(N)C(=O)O,0
|
246 |
+
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,0
|
247 |
+
O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1,1
|
248 |
+
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,0
|
249 |
+
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,0
|
250 |
+
Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,1
|
251 |
+
NC(N)=NCCCC(N)C(=O)O,0
|
252 |
+
NC(CO)(CO)CO,0
|
253 |
+
CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0
|
254 |
+
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,0
|
255 |
+
c1ccc2c(c1)Nc1ccccc1S2,1
|
256 |
+
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0
|
257 |
+
CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0
|
258 |
+
O=C(O)c1cc(-c2ccccc2)nc2ccccc12,1
|
259 |
+
CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,0
|
260 |
+
CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O,1
|
261 |
+
CNC(C)C(O)c1ccccc1,0
|
262 |
+
COC1C(OC(N)=O)C(O)C(Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,1
|
263 |
+
Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,1
|
264 |
+
CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1,0
|
265 |
+
CC12CC(=CO)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,1
|
266 |
+
CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O,1
|
267 |
+
CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,0
|
268 |
+
CNC(C)Cc1ccccc1,0
|
269 |
+
C[N+](C)(C)CC(O)CC(=O)[O-],0
|
270 |
+
NC(=O)NS(=O)(=O)c1ccc(N)cc1,1
|
271 |
+
S=C=Nc1cccc2ccccc12,1
|
272 |
+
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,0
|
273 |
+
CC(C)(N)CO.Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0
|
274 |
+
CC(=O)Nc1cccc(O)c1,0
|
275 |
+
CC1C(c2ccccc2)OCCN1C,0
|
276 |
+
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,1
|
277 |
+
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,0
|
278 |
+
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,0
|
279 |
+
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,0
|
280 |
+
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,0
|
281 |
+
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2,1
|
282 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0
|
283 |
+
CC(C)Cc1ccc(CC(=O)O)cc1,1
|
284 |
+
CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O,0
|
285 |
+
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,1
|
286 |
+
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0
|
287 |
+
CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,0
|
288 |
+
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0
|
289 |
+
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,1
|
290 |
+
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,1
|
291 |
+
CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O,0
|
292 |
+
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,0
|
293 |
+
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO,0
|
294 |
+
CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21,1
|
295 |
+
CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,0
|
296 |
+
Nc1ccn(C2CCC(CO)O2)c(=O)n1,1
|
297 |
+
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,0
|
298 |
+
COC(=O)Nc1nc2ccccc2[nH]1,1
|
299 |
+
[Cl-].[NH4+],0
|
300 |
+
C#CCN(C)C(C)Cc1ccccc1,0
|
301 |
+
CC(N)C(O)c1ccccc1,0
|
302 |
+
CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,0
|
303 |
+
CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1.[Br-].[Br-],0
|
304 |
+
[Li+],0
|
305 |
+
O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,1
|
306 |
+
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1,1
|
307 |
+
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,1
|
308 |
+
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,0
|
309 |
+
C=CCOc1ccc(CC(=O)O)cc1Cl,1
|
310 |
+
CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,0
|
311 |
+
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,0
|
312 |
+
CC(=O)NC1C(O)OC(CO)C(OS(=O)(=O)[O-])C1OC1OC(C(=O)[O-])C(O)C(O)C1O,1
|
313 |
+
COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,1
|
314 |
+
CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,0
|
315 |
+
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,1
|
316 |
+
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,1
|
317 |
+
CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,1
|
318 |
+
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,1
|
319 |
+
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1
|
320 |
+
CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,0
|
321 |
+
CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,0
|
322 |
+
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,0
|
323 |
+
O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,1
|
324 |
+
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0
|
325 |
+
CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,0
|
326 |
+
COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,1
|
327 |
+
CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,1
|
328 |
+
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0
|
329 |
+
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,1
|
330 |
+
OCC1OC(n2cnc3c2NC=NCC3O)CC1O,1
|
331 |
+
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,1
|
332 |
+
CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1,1
|
333 |
+
CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1
|
334 |
+
O=c1nc[nH]c2c1ncn2C1CCC(CO)O1,1
|
335 |
+
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0
|
336 |
+
COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,1
|
337 |
+
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0
|
338 |
+
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0
|
339 |
+
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,1
|
340 |
+
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,0
|
341 |
+
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,1
|
342 |
+
CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1
|
343 |
+
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,0
|
344 |
+
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,0
|
345 |
+
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,1
|
346 |
+
COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-],0
|
347 |
+
Nc1ncnc2c1ncn2CCOCP(=O)(O)O,1
|
348 |
+
C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,1
|
349 |
+
CC(c1cc2ccccc2s1)N(O)C(N)=O,1
|
350 |
+
COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C,0
|
351 |
+
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,0
|
352 |
+
CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],0
|
353 |
+
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,1
|
354 |
+
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,0
|
355 |
+
Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1,0
|
356 |
+
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,1
|
357 |
+
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,1
|
358 |
+
Nc1ccn(C2CSC(CO)O2)c(=O)n1,1
|
359 |
+
CNCCC(Oc1cccc2ccccc12)c1cccs1,1
|
360 |
+
Nc1nc(=O)n(C2CSC(CO)O2)cc1F,1
|
361 |
+
Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,1
|
362 |
+
CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,1
|
363 |
+
NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12,1
|
364 |
+
Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1,1
|
365 |
+
CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,0
|
366 |
+
Cc1cc(Br)c(O)c2ncccc12,1
|
367 |
+
CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O,1
|
368 |
+
NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,1
|
369 |
+
CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC,0
|
370 |
+
CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,0
|
371 |
+
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,1
|
372 |
+
Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,1
|
373 |
+
Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,1
|
374 |
+
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,1
|
375 |
+
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,1
|
376 |
+
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,1
|
377 |
+
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,1
|
378 |
+
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,1
|
379 |
+
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O,1
|
380 |
+
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CCl,0
|
381 |
+
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,1
|
382 |
+
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0
|
383 |
+
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,1
|
384 |
+
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,1
|
385 |
+
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,0
|
386 |
+
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,1
|
387 |
+
COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,1
|
388 |
+
CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12,1
|
389 |
+
C=C1C(CO)C(O)CC1n1cnc2c(=O)nc(N)[nH]c21,1
|
390 |
+
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O,0
|
391 |
+
O=C(O)CCCCC1SCC2NC(=O)NC21,0
|
392 |
+
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0
|
393 |
+
COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,1
|
394 |
+
COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O,1
|
395 |
+
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,1
|
396 |
+
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,1
|
397 |
+
CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1,1
|
398 |
+
CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1,1
|
399 |
+
NC(C(=O)O)C1CC(Cl)=NO1,0
|
400 |
+
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,1
|
401 |
+
NCC(O)c1ccc(O)c(O)c1,0
|
402 |
+
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0
|
403 |
+
COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,1
|
404 |
+
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,1
|
405 |
+
COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,1
|
406 |
+
NC1CC1c1ccccc1,0
|
407 |
+
CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,0
|
408 |
+
C[NH+](C)CCOC(c1ccccc1)c1ccccc1.Cn1c2nc(Cl)nc-2c([O-])n(C)c1=O,0
|
409 |
+
C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1,0
|
410 |
+
CC(N)(Cc1ccc(O)cc1)C(=O)O,0
|
411 |
+
CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0
|
412 |
+
COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Gd+3],0
|
413 |
+
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,0
|
414 |
+
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1,1
|
415 |
+
CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,1
|
416 |
+
CC1(C)SC2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O,1
|
417 |
+
CCCc1cc(=O)[nH]c(=S)[nH]1,1
|
418 |
+
S=c1nc[nH]c2nc[nH]c12,1
|
419 |
+
CN1CCCN=C1C=Cc1cccs1,0
|
420 |
+
CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,1
|
421 |
+
Cn1cc[nH]c1=S,1
|
422 |
+
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,0
|
423 |
+
CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,0
|
424 |
+
Nc1nc(=S)c2[nH]cnc2[nH]1,1
|
425 |
+
CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,1
|
426 |
+
CC1NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC1=O.NCCCC(N)CC(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC1=O,0
|
427 |
+
CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,1
|
428 |
+
CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2ccc3c(c2)OCO3)o1,1
|
429 |
+
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,1
|
430 |
+
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,0
|
431 |
+
CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)O)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O,0
|
432 |
+
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,1
|
433 |
+
CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,0
|
434 |
+
CN1C(=C(O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,1
|
435 |
+
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,0
|
436 |
+
CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C21,1
|
437 |
+
CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,0
|
438 |
+
Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1,0
|
439 |
+
COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,0
|
440 |
+
COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314,0
|
441 |
+
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,0
|
442 |
+
C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,0
|
443 |
+
COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314,0
|
444 |
+
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,0
|
445 |
+
CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,0
|
446 |
+
CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,1
|
447 |
+
CN(C)NN=C1N=CN=C1C(N)=O,1
|
448 |
+
O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,1
|
449 |
+
O=C(O)C1=CC(=NNc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,1
|
450 |
+
COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,0
|
451 |
+
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1,1
|
452 |
+
CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O,1
|
453 |
+
CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,1
|
454 |
+
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,1
|
455 |
+
CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,1
|
456 |
+
CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1,1
|
457 |
+
CC(C)CC(CN)CC(=O)O,0
|
458 |
+
CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1,0
|
459 |
+
O=C1C=CC=CC1=C1NC(=C2C=CC=CC2=O)N(c2ccc(C(=O)O)cc2)N1,1
|
460 |
+
COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,0
|
461 |
+
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O,1
|
462 |
+
CCCCCCCCC=CCCCCCCCC(=O)O.NCCO,0
|
463 |
+
CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O,0
|
464 |
+
CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,0
|
465 |
+
CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,1
|
466 |
+
NC1CCCCC1N.O=C([O-])C(=O)[O-].[Pt+2],1
|
467 |
+
Cc1ccc(-n2[nH]c(C)c(NN=C3C=CC=C(c4cccc(C(=O)O)c4)C3=O)c2=O)cc1C.NCCO.NCCO,1
|
468 |
+
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,1
|
469 |
+
C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-],0
|
470 |
+
CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)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,0
|
471 |
+
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O,0
|
472 |
+
CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+],1
|
473 |
+
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],0
|
474 |
+
C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,1
|
475 |
+
O=C1OC(C(O)CO)C(O)=C1O,0
|
476 |
+
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12,1
|