Upload Albuterol_Similarity/positive.csv

Albuterol_Similarity/positive.csv

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+smiles,score
+CCNC[C@@H](O)C1=CC(CO)=C(O)C=C1,1.0
+CCC(C)(O)CNCc1cc(C)ccc1O,0.7619047619047619
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+CC(C)[C@H](C)[C@H](O)C1=CC=C(O)C(CS)=C1,0.9866666666666666
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+CC(NCC(O)c1ccccc1)C(C)(C)O,0.7619047619047619
+CC(C)(C)c1cc(CNCCCO)ccc1O,0.7586206896551724
+CC(C)(C)NCC(O)C(O)c1ccccc1,0.7999999999999999
+COc1cc(C(O)CNC(C)(C)C)ccc1Cl,0.7719298245614035
+CCCC(N)C(O)CC(C)c1ccc(O)c(CO)c1,0.7650273224043715
+CC(CBr)C(C)c1ccc(O)c(CO)c1,0.7654320987654321
+CCC(C)(C)NCC(O)c1ccc(O)c(O)c1OC,0.7777777777777778
+CC(C)(C)NC[C@H](O)c1ccc(O)c(CS(C)(=O)=O)c1,0.935672514619883
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+CC1(C)NCCC1(S)C1=CC=C(S)C(CS)=C1,1.0
+CC(C)(C)c1cccc(S)c1CO,0.7733333333333332
+CC(C)NCC(O)c1cccc(O)c1O,0.7654320987654321
+CC(C)(C)NC[C@@H](O)c1ccc(O)c(C=O)c1,1.0
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+Cc1cccc(C(O)CNC[C@@H](C)O)c1,0.7515151515151515
+CC(C)(C)c1ccc(O)c(CNCCO)c1,0.7999999999999999
+CC(Cc1ccccc1)NC[C@H](O)c1ccc(O)c(CO)c1,0.7647058823529411
+Cc1cc([C@H](O)CNC(C)(C)C)ccc1O,1.0
+CCC(O)(CNC(C)(C)C)c1ccc(O)c(O)c1,0.7816091954022988
+Cc1cc(C(O)CNC(C)(C)C)cc(Cl)c1N,0.7857142857142857
+CCNC(C)(C)C(C)(S)C1=CC(CS)=C(S)C=C1,1.0
+CC(C)(C)NCCc1ccc(O)c(O)c1,0.7654320987654321
+Cc1ccc(O)c(C(C)NCC(C)CO)c1,0.7619047619047619
+CC(C)(C)NC[C@H](O)c1ccc(O)c(O)c1,0.9866666666666666
+Cc1cc(CCNC(C)(C)C)ccc1O,0.8888888888888888
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+CCCCNCC(O)c1ccc(O)c(CC)c1,0.8571428571428572
+CC(C)NC[C@H](O)c1ccc(O)cc1,0.7948717948717948
+CC(CCCO)NCC(O)c1ccc(O)c(O)c1,0.7555555555555555
+CC(N)c1ccc(C(O)CNC(C)(C)C)cc1,0.8095238095238094
+[2H][13C]([2H])([2H])NC[C@H](O)c1cccc(O)c1,0.979591836734694
+C/C=C\C(C)Cc1ccc(O)c(CO)c1,0.7901234567901234
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+CC(C)(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c(CO)c1,0.7853881278538812
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+CC1=CC=C(O)C([C@@H](O)CNC(C)(C)C)=C1,1.0
+CC(C)NC[C@H](O)C1=CC=C(O)C(CO)=C1,1.0
+CC(C)(C)[Si](C)(C)OCc1cc(C(O)CN)ccc1O,0.7526881720430108
+CCNC(C)(C)[C@H](CS)C1=CC(CO)=C(O)C=C1,1.0
+CC(C)(C)NCC(O)c1ccc(N)c(F)c1,0.7757575757575756
+CCCNCC(O)C1=CC=C(O)C(CO)=C1,1.0
+CC[C@H](O)NC[C@H](O)c1ccc(O)c(CO)c1,1.0
+Cc1ccc(C(O)CNC(C)(C)C)cc1C,0.8974358974358975
+CC(C)c1ccc(O)c(C(C)O)c1,0.7733333333333332
+CC(C)=CC(=O)c1cc(C(C)O)ccc1O,0.7757575757575756
+CC(C)NCC(S)C1=C(S)C=CC(C(C)S)=C1,1.0
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+CC(CO)NCC(O)c1cccc(O)c1,0.7901234567901234
+CC(C)CNC[C@@H](O)C1=CC(CO)=C(O)C=C1,1.0
+CC(C)(C)NCC(O)c1cccc(Br)c1,0.8050314465408804
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+[2H]C([2H])([2H])NC[C@@]([2H])(O)c1cccc(O)c1,0.8148148148148149
+CC(C)(CCn1cnnc1)NCC(O)c1ccc(O)c(CO)c1,0.8686868686868686
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+CC(C)(C[N+](=O)[O-])NCC(O)c1ccc(O)c(CO)c1,1.0
+CC(C)(C)NCC(O)c1ccc(O)c2[nH]ccc12,0.7909604519774011
+CC(C)(C)NCC(O)c1ccc(O)c(S(N)(=O)=O)c1,0.9876543209876544
+CC(C)C1=C(S)C=CC([C@@H](O)CN[C@H](C)O)=C1,1.0
+[2H]C([2H])([2H])N[C@H](C)[C@@H](O)c1ccc(O)cc1,0.8148148148148149
+NCCC(O)c1ccc(O)c(CO)c1,0.88
+CC(C)(C)NCC(O)c1ccc(Br)c(F)c1,0.7757575757575756
+CC(C)(C)NCC(O)c1ccc(O)c(C(O)CNC(C)(C)C)c1,0.8888888888888888
+CC(C)CNC(CO)c1ccc(O)c(CO)c1,0.9135802469135804