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Upload Albuterol_Similarity/negative.csv

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1
+ smiles,score
2
+ CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1,0.2413793103448275
3
+ Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Br)cc3)ccc2n1,0.1904761904761904
4
+ NC1=NC(C2CCCCC2)CCC1,0.1228070175438596
5
+ O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,0.1481481481481481
6
+ CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1,0.261437908496732
7
+ O=C(/C=C\N(O)C1CCCCC1)c1ccc(F)cc1,0.3166666666666666
8
+ C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1,0.2116402116402116
9
+ O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl,0.1553398058252427
10
+ CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP(=O)([O-])OCC[n+]2ccsc2)CCCC1,0.1244444444444444
11
+ CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC)c1,0.2206235011990407
12
+ CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4F)CC3)CC2)cc1,0.2413793103448275
13
+ C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,0.2264150943396226
14
+ Cn1cc(C2=C(c3cn(CCCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.201058201058201
15
+ CCOC(=S)SCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.1346801346801346
16
+ Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccccc4NC(=O)C(F)(F)F)cn(C4CC4)c3c2F)cc(C)n1,0.1948717948717948
17
+ CCc1ccccc1N1CCNCC1,0.4307692307692308
18
+ CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C,0.2331002331002331
19
+ CN(C(=O)[C@H](CC#Cc1ccc(N)nc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,0.2314049586776859
20
+ Cc1cccc2cc3c(=O)n(CCN(C)C)cc(C(=O)NCCN(C)C)c3nc12,0.2389937106918238
21
+ O=C(CCCc1c[nH]cn1)NCCc1c[nH]cn1,0.1860465116279069
22
+ C/C=C(\NC(=O)C1CC1(Br)Br)C(=O)O,0.1481481481481481
23
+ CCN1CCN(C(CN2CCN(CC(C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1,0.2295081967213114
24
+ COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0.2162162162162162
25
+ CCCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21,0.3294117647058823
26
+ c1ccc(Cn2c(SCc3ncon3)nnc2-c2cccs2)cc1,0.1666666666666666
27
+ CCOC(=O)c1cc2ccccn2c(=S)n1,0.2251082251082251
28
+ CCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.2298850574712643
29
+ CN(C)c1ncnc2c1ncn2Cc1cccc(O)c1,0.2857142857142857
30
+ CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C,0.1771561771561771
31
+ CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(C#N)cc4)cc3)[nH]c2n(CCC)c1=O,0.1851851851851851
32
+ CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0.2063492063492063
33
+ C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCC(O)CC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.1111111111111111
34
+ O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,0.217391304347826
35
+ Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cc1C(=O)NCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1,0.1305841924398625
36
+ COCCOC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F,0.391304347826087
37
+ Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(F)c2)c1,0.1595441595441595
38
+ CNC(=O)[C@H](C)CN(C)Cc1cc(=O)n2cccc(C)c2[nH+]1,0.2945736434108527
39
+ O=C(O)COc1cccc2c1CCCC2CCCCOC(c1ccccc1)c1ccccc1,0.2059620596205962
40
+ CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1,0.238095238095238
41
+ CN(C)c1ncnc2c1ncn2Cc1cccc(F)c1,0.2121212121212121
42
+ CN1CCN(C(CN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)CC1,0.2165242165242165
43
+ COc1ccc(CCNCC(O)COc2ccc(-c3nc(Cl)c[nH]3)cc2)cc1OC,0.2839506172839506
44
+ Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)C(C)C)cc4)CC3)CC2)c1N,0.2424242424242424
45
+ O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3Br)CC2)C(=O)N1,0.2367601246105918
46
+ COc1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCCC2)cc1,0.2345679012345679
47
+ COc1ccc(-c2c(C(=O)O)n(-c3ccc4c(c3)OCO4)c3ccc(OCc4ccccc4)cc23)cc1,0.1342925659472422
48
+ Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,0.2063492063492063
49
+ CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C,0.2032520325203252
50
+ CCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1,0.2693602693602693
51
+ Cc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1,0.2162162162162162
52
+ CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(F)cc4)nn3)[C@H]2S1(=O)=O,0.233009708737864
53
+ CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1,0.1796690307328605
54
+ CC(C)/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.1777777777777777
55
+ COC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,0.1839080459770115
56
+ CCCN(CCC)C1Cc2cccc3c2n(c(=O)n3C)C1,0.3174603174603174
57
+ CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2,0.1830065359477124
58
+ COc1ccc2cc(COC(=O)COc3ccccc3C#N)ccc2c1,0.2200647249190938
59
+ COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.2128851540616246
60
+ O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(I)cc3c2O)cc1,0.2393162393162393
61
+ O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1,0.2585034013605441
62
+ Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N(C)C)c2)c1,0.1777777777777777
63
+ Cc1nc(Br)ccc1NC(=O)NCc1cnn(C)c1,0.2039215686274509
64
+ CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccn1,0.2318840579710144
65
+ COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C,0.2051282051282051
66
+ COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1,0.3065134099616858
67
+ Cc1cc(-c2c(F)cc3c(=O)c(Cc4c(O)cccc4O)cn(C4CC4)c3c2F)cc(C)n1,0.2713864306784661
68
+ Cc1ccccc1N1CCNCC1,0.3958333333333333
69
+ COCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.15
70
+ Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(N)cc2)c1,0.2738095238095238
71
+ COCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.1348314606741573
72
+ O=P(O)(O)C(Cc1ccccc1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1,0.2128851540616246
73
+ COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,0.1666666666666666
74
+ CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3cc(OC)ccc3c2)C(=O)N(C)C2CCCC2)cc1,0.2170542635658914
75
+ CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Sc1ccc(Cl)cc1,0.1314553990610328
76
+ CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(C)cc(=O)nc1SCc1ccc(F)cc1,0.1866666666666666
77
+ C=CCOc1ccccc1C(=O)OCC(O)CNC(C)C,0.4273504273504274
78
+ CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O,0.25
79
+ CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(SC)c(=O)nc1SCc1ccc(F)cc1,0.1830065359477124
80
+ O=C(c1cc2ccccc2[nH]1)c1cc2cc(OC(=O)C3CC3)ccc2[nH]1,0.1761006289308176
81
+ CC(C)(C)CC(C)(C)NC(=O)NC1CCCCC1,0.1606425702811245
82
+ COC(=O)[C@H](CCSC)NC(=O)c1ccc(COCc2ccc(Br)o2)cc1-c1ccccc1C,0.2076502732240437
83
+ CC(C)(C)c1cc(-c2n[nH]c(N)n2)cc(C(C)(C)C)c1O,0.4210526315789473
84
+ O=C(NC/C=C/c1ccccc1)c1cc2ccccc2[nH]1,0.217391304347826
85
+ CCCCN(CCCC)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.2204724409448819
86
+ C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1,0.2076502732240437
87
+ CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(CN)c1)C(c1ccccc1)c1ccccc1,0.2170542635658914
88
+ C=CCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CC=C)c1=O,0.2176870748299319
89
+ CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCO,0.1092896174863387
90
+ CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1,0.2402402402402402
91
+ CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CBr)cc3)[nH]c2n(CCC)c1=O,0.1919999999999999
92
+ CCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OC(Cl)C(Cl)(Cl)Cl,0.0751173708920187
93
+ CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)C[C@]34CCC(CC3=O)C4(C)C)C(=O)O)cc2)c1,0.2121212121212121
94
+ COc1ccc(OC)c(NCC2CCc3nc(N)nc(N)c3C2)c1,0.2695035460992907
95
+ CNS(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2,0.2635658914728682
96
+ CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12,0.2307692307692307
97
+ CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.1532567049808429
98
+ COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)C2CCCCC2)CC1,0.2128851540616246
99
+ CN1C(=O)CN=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21,0.2727272727272727
100
+ COc1ccc(Br)cc1/C=C/C(=O)N1CCN(C(=O)c2ccccc2)CC1,0.2459546925566343
101
+ C=CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,0.2435897435897435
102
+ C1=C(c2cncnc2)C2CC[C@H](CC1)N2,0.2456140350877192
103
+ CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1,0.194647201946472
104
+ c1ccc(C(CCc2nc(CCNC3CC3)c[nH]2)c2ccccc2)cc1,0.2933333333333333
105
+ CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,0.2333333333333333
106
+ CC1=C[C@@H](C)[C@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)[O-])C(=O)[C@H]2C1,0.293040293040293
107
+ O=C(c1cnn2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1,0.2154882154882155
108
+ COc1ccc(N)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1,0.2490842490842491
109
+ C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.2276422764227642
110
+ NC1=NC(c2ccc(F)cc2)Cc2cccc(F)c21,0.238095238095238
111
+ Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0.2298850574712643
112
+ NC(=O)COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1,0.2666666666666666
113
+ CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)Cn3cc(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)cn2C)cn1C,0.135593220338983
114
+ NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,0.2141119221411192
115
+ CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0.3373493975903614
116
+ CC1(C)CC1C(=O)N/C(=C\CCCCCN)C(=O)O,0.1746031746031746
117
+ Cn1nnnc1[S+]([O-])C[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,0.2352941176470588
118
+ CC(=O)Nc1cccc(C(=O)OCC(O)CNC(C)C)c1,0.4561403508771929
119
+ CNC(=O)[C@@H]1CCCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1,0.2244224422442244
120
+ O=C(Nc1ccc(O)cc1)NC1CCCCC1,0.3603603603603603
121
+ C1=C(c2cccnc2)C2CC[C@H](CC1)N2,0.3333333333333333
122
+ O=C1Nc2cccc3c2C1(CCCN1CCN(c2ccccc2)CC1)CCC3,0.2324159021406728
123
+ O=C(CCc1ccccc1)NCCc1c[nH]cn1,0.2601626016260162
124
+ O=C(O)c1cccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O,0.2146892655367231
125
+ C=CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC=C)c1=O,0.1923076923076923
126
+ COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nccnc2c1,0.2412698412698412
127
+ O=Nc1c(O)[nH]c2c3c(c([N+](=O)[O-])cc12)CCCC3,0.2409638554216867
128
+ C[C@H]1CN(C(=O)CC[C@H](C)c2ccccc2)C(C)(C)CO1,0.3414634146341463
129
+ CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.1904761904761904
130
+ C=CCc1ccccc1OCC(O)CNC(C)C,0.4761904761904761
131
+ Nc1nc(N)c2c(Cl)c(N)ccc2n1,0.1621621621621621
132
+ CCOC(=O)C1=C(O)C(=O)N(C2c3ccccc3-c3ccccc32)C1,0.3120567375886525
133
+ O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc(-c3ccccc3)cs2)n2nnc3ccccc32)cc1,0.1554192229038854
134
+ CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-],0.3733333333333333
135
+ O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.2325581395348837
136
+ CCCCC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.2298850574712643
137
+ COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1,0.1649484536082474
138
+ COc1cc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C,0.2012578616352201
139
+ COc1ccc(CCCN2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1,0.209366391184573
140
+ NC(CCCCCP(=O)(O)O)C(=O)O,0.1461187214611872
141
+ CNS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1,0.2453333333333333
142
+ CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1,0.2204724409448819
143
+ O=C(O)c1cc2c3cc([N+](=O)[O-])c(Cl)cc3nc(O)n2n1,0.1611721611721611
144
+ c1ccc2c(c1)[nH]c1cnccc12,0.1599999999999999
145
+ NC(=O)c1cc(-c2ccc(Cl)cc2)nnc1Cl,0.1810699588477366
146
+ O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nnn[nH]2)n2nnc3ccccc32)cc1,0.1747126436781609
147
+ NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1,0.2758620689655172
148
+ CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C)nc32)CC1,0.2693602693602693
149
+ C/C=C(\NC(=O)[C@@H]1C[C@H]1C)C(=O)O,0.1739130434782608
150
+ C[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1,0.3666666666666667
151
+ CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1CCC(=O)O,0.3297491039426523