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Q8R090/r1_score.csv ADDED
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1
+ smile1,mol1,smile2,mol2,product_smiles,score
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+ NCC1CC1c1ccco1,65807,CC(=O)c1c[nH]c2cnc(C)cc12,65808,Cc1cc2c(C(C)NCC3CC3c3ccco3)c[nH]c2cn1,6.707774
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+ NCC1CC1c1ccco1,65807,O=C1CCCCc2cncnc21,66235,c1coc(C2CC2CNC2CCCCc3cncnc32)c1,3.942854
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+ NCC1CC1c1ccco1,65807,CCC(=O)c1ccccc1-n1cncn1,66252,CCC(NCC1CC1c1ccco1)c1ccccc1-n1cncn1,5.8217645
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+ NCC1CC1c1ccco1,65807,Cc1ccc(C2(C3CCC(=O)CC3)COC2)c(C)c1,66270,Cc1ccc(C2(C3CCC(NCC4CC4c4ccco4)CC3)COC2)c(C)c1,7.197757
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+ NCC1CC1c1ccco1,65807,CC(=O)c1ccccc1N1CCOCC1,66669,CC(NCC1CC1c1ccco1)c1ccccc1N1CCOCC1,5.5970464
110
+ NCC1CC1c1ccco1,65807,CC(=O)c1cccnn1,66671,CC(NCC1CC1c1ccco1)c1cccnn1,4.0807056
111
+ NCC1CC1c1ccco1,65807,CC1CCc2cc3c(cc2C(=O)C1)OCCCO3,66687,CC1CCc2cc3c(cc2C(NCC2CC2c2ccco2)C1)OCCCO3,5.992518
112
+ NCC1CC1c1ccco1,65807,O=C1CC(S(=O)(=O)c2ccccc2)C1,66693,O=S(=O)(c1ccccc1)C1CC(NCC2CC2c2ccco2)C1,9.113481
113
+ NCC1CC1c1ccco1,65807,Cc1ccc(C(=O)CN2C(C)CCCC2C)cc1,66702,Cc1ccc(C(CN2C(C)CCCC2C)NCC2CC2c2ccco2)cc1,7.025031
114
+ NCC1CC1c1ccco1,65807,CCOc1ccc(OCC)c(C(C)=O)c1,66706,CCOc1ccc(OCC)c(C(C)NCC2CC2c2ccco2)c1,7.437638
115
+ NCC1CC1c1ccco1,65807,CC(C)C1Cc2ccccc2C1=O,66730,CC(C)C1Cc2ccccc2C1NCC1CC1c1ccco1,7.3437524
116
+ NCC1CC1c1ccco1,65807,CN1CC2C3CC(=O)CC3C(C1)C2(F)F,66737,CN1CC2C3CC(NCC4CC4c4ccco4)CC3C(C1)C2(F)F,5.988096
117
+ NCC1CC1c1ccco1,65807,CC(=O)c1cnn(CC2CCC2C)c1,66738,CC(NCC1CC1c1ccco1)c1cnn(CC2CCC2C)c1,4.5533633
118
+ NCC1CC1c1ccco1,65807,CC(=O)c1ccc(-n2ccc(C)n2)cc1,66741,Cc1ccn(-c2ccc(C(C)NCC3CC3c3ccco3)cc2)n1,6.670955
119
+ NCC1CC1c1ccco1,65807,C=C=Cc1ccc(C(=O)CC)c(C)c1,66745,C=C=Cc1ccc(C(CC)NCC2CC2c2ccco2)c(C)c1,5.280586
120
+ NCC1CC1c1ccco1,65807,CC(=O)c1cc(C2CC2)nn1C(C)C,66756,CC(NCC1CC1c1ccco1)c1cc(C2CC2)nn1C(C)C,5.518306
121
+ NCC1CC1c1ccco1,65807,CSCc1ncc(C(C)=O)s1,66762,CSCc1ncc(C(C)NCC2CC2c2ccco2)s1,5.748151
122
+ NCC1CC1c1ccco1,65807,COc1ccc([C@@H](C)N2CCC(=O)CC2)cc1,66769,COc1ccc([C@@H](C)N2CCC(NCC3CC3c3ccco3)CC2)cc1,6.8308125
123
+ NCC1CC1c1ccco1,65807,COc1ccccc1SC1CCCC1=O,66771,COc1ccccc1SC1CCCC1NCC1CC1c1ccco1,7.1914916
124
+ NCC1CC1c1ccco1,65807,CCC(=O)C1CCCN(CC)C1,66774,CCC(NCC1CC1c1ccco1)C1CCCN(CC)C1,5.0488834
125
+ NCC1CC1c1ccco1,65807,CC(C)(C)C1(C2CCC(=O)CC2)COC1,66776,CC(C)(C)C1(C2CCC(NCC3CC3c3ccco3)CC2)COC1,6.7232547
126
+ NCC1CC1c1ccco1,65807,O=C(c1ccc(CN2CCCC2)cc1)C1CCC1,66790,c1coc(C2CC2CNC(c2ccc(CN3CCCC3)cc2)C2CCC2)c1,5.977086
127
+ NCC1CC1c1ccco1,65807,CC(=O)c1cc(-c2cc(C)cs2)cs1,66791,Cc1csc(-c2csc(C(C)NCC3CC3c3ccco3)c2)c1,6.489593
128
+ NCC1CC1c1ccco1,65807,CCn1c(C(C)=O)nc2ccccc21,66793,CCn1c(C(C)NCC2CC2c2ccco2)nc2ccccc21,5.925335
129
+ NCC1CC1c1ccco1,65807,CC(=O)c1cccc(-c2ccsc2)c1,66800,CC(NCC1CC1c1ccco1)c1cccc(-c2ccsc2)c1,5.826695