liuganghuggingface commited on
Commit
1aed001
·
verified ·
1 Parent(s): 1466d2e

Upload Median 1/negative.csv

Browse files
Files changed (1) hide show
  1. Median 1/negative.csv +151 -0
Median 1/negative.csv ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ smiles,score
2
+ O=C(NCCNCC(O)COc1ccc(-c2ncc[nH]2)cc1)Nc1ccccc1,0.0178571428571428
3
+ COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1-c1ccccc1)CCCN2,0.0573438291248188
4
+ O=C(NCCCn1ccnc1)c1ccc(Cl)s1,0.0
5
+ CC(C)Oc1ccccc1N1CCNCC1,0.1018963604225335
6
+ CC1(C)CC1C(=O)N/C(=C\CCc1ccccc1)C(=O)O,0.0849411985729376
7
+ CC1(C)C(=O)[C@@]2(C)CC[C@@H]1C2,0.2791929761808451
8
+ COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,0.0574403750140058
9
+ CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,0.0425051142042225
10
+ COc1ccc2c(c1)CCC(CCN1CCC(c3ccccc3)CC1)C2=O,0.0852802865422441
11
+ CC1(C)CC1C(=O)N/C(=C\CCCCCN)C(=O)O,0.0872539228336856
12
+ COc1cc(F)c([N+](=O)[O-])c(NC[C@@H](O)c2cnn(C)c2)c1,0.0470588235294117
13
+ COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2)cc1,0.0516328940224604
14
+ O=C(OCCOCn1ccc(=O)[nH]c1=O)c1ccccc1,0.0
15
+ CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(C)(=O)=O)sc2ccccc12,0.0853517508262289
16
+ COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCN2S(=O)(=O)C(F)(F)F,0.070243935868627
17
+ COc1ccc2c(c1)c(CCNC(C)=O)c1n2Cc2ccccc2-1,0.0412042821715164
18
+ CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O,0.0222222222222222
19
+ COc1cc(CC(C)N)c(OC)cc1N,0.0693375245281536
20
+ Clc1cncc(N2CCNCC2)n1,0.0545544725589981
21
+ CCc1cccc(CC)c1NC(=O)NC1CC1,0.1092483815264791
22
+ C[C@H](Nc1nc(-c2ccncc2)nc2ccccc12)c1ccccn1,0.0243733339110716
23
+ CCCOC(=O)c1cc2c3ccccc3nc-2c[nH]1,0.0211241416841492
24
+ CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,0.1104315260748465
25
+ NC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,0.0345341257854985
26
+ O=C(CCC(c1ccccc1)c1ccccc1)NCCc1c[nH]cn1,0.0139333076031823
27
+ C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NC(F)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]12,0.0975855817452378
28
+ CCN(CC)CCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F,0.0192414460721011
29
+ C[C@@H](C#N)CNC(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1,0.031578947368421
30
+ CC1(C)Oc2ccc(C#N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccccc2)[C@@H]1O,0.0632274907859769
31
+ Brc1ccc2[nH]c3c(c2c1)CCN=C3,0.0362897325468663
32
+ COC(=O)c1ccccc1OCCCOc1cc2c(cc1O)CCO2,0.046343999860004
33
+ CS(=O)(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,0.063688361935584
34
+ CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1,0.075
35
+ CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccc(Cl)cc2)C(=O)O)cc1,0.0212765957446808
36
+ CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c1,0.040650406504065
37
+ C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCCCC(=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]12,0.0930970024703908
38
+ O=C(O)c1cccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O,0.0118345267082787
39
+ N#Cc1ccc(-c2cc(O[C@@H]3CCNC3)cnc2Cl)cc1,0.0648203723552164
40
+ COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(=O)N2Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1,0.0303548406116494
41
+ CCOc1ccc2c(C(=O)N3CCC(N4CCC(Cc5ccc(SC(C)C)cc5)CC4)CC3)cccc2c1,0.0894317127972242
42
+ COc1cc(N2CCN(c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,0.0608526959826622
43
+ CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1,0.0164621599441598
44
+ CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCN3CCCC3=O)cnc21,0.0529293190672347
45
+ C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CCCCN)C(=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]12,0.0920092048860438
46
+ Cc1ccc(C(=O)NC2CC[NH+](Cc3nc(-c4ccccc4)cs3)CC2)s1,0.0744617650572798
47
+ CC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F,0.0581395348837209
48
+ CCN[C@H]1C[C@@H](CC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0789473684210526
49
+ COC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,0.0632455532033676
50
+ CC(C)[C@@H]1CCC[C@H]1C,0.2897423291201177
51
+ O=c1[nH]c(=O)c2ncn(CCCCCP(=O)(O)CP(=O)(O)O)c2[nH]1,0.0188277514709528
52
+ COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1,0.1275729766687686
53
+ Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(SC(C)C)cc4)CC3)CC2)c1N,0.102267140278253
54
+ Cc1c(C(=O)NCCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1Cc1ccccc1,0.0206709835250225
55
+ CC(C)[C@@H]1C[C@@H](C)CC[C@H]1O,0.3481553119113957
56
+ COc1cccc2c1C1CCN(CCc3ccccc3)[C@H]1CC2,0.0836137603737877
57
+ COc1cccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1,0.0514344499873639
58
+ CC1CCC(N)=NC1,0.1720415899370733
59
+ Cc1ccc2c(=O)oc(Nc3ccccc3Cl)nc2c1,0.0239559615090293
60
+ CN(N=O)c1cc(O)ccc1O,0.0418731490078269
61
+ CC(=O)Nc1cccc(C(=O)OCC(O)CNC(C)C)c1,0.0739567753875381
62
+ C=C=C(CNC)Cc1ccccc1,0.0219264504826757
63
+ C/C=C(\NC(=O)[C@@H]1C[C@H]1C)C(=O)O,0.1139975946761282
64
+ Nc1cccc(S(N)(=O)=O)c1,0.0
65
+ COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2(=O)=O,0.0785905247993375
66
+ COc1cc2nc(N3CCN(C(=O)c4cccc(CCl)c4)CC3)nc(N)c2cc1OC,0.0533001790889026
67
+ CCOC(=O)c1[nH]cc2nc3ccc(OCc4ccccc4)cc3c-2c1CC,0.0264350528572714
68
+ O=C(O)COc1cccc2c1CCCC2CCCCOC(c1ccccc1)c1ccccc1,0.0588235294117647
69
+ Nc1nc(N)c2c(n1)CCC(Cc1cccc(C(F)(F)F)c1)C2,0.068005409559732
70
+ NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,0.0
71
+ COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0.0568880123988574
72
+ 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)OCc1ccc([N+](=O)[O-])cc1,0.0509514867096452
73
+ O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,0.0481927710843373
74
+ CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCCCO)C(=O)C2,0.2052939206838132
75
+ Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1,0.0512820512820512
76
+ C/C=C(\NC(=O)C(C)C(C)C)C(=O)O,0.0904827856717728
77
+ CC(C)[C@]1(C)C[C@@H]2CC[C@H]1C2,0.2670136631266203
78
+ CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2ccc(Cl)c(N)c2)=NO1,0.0296120328266345
79
+ C[C@@H]1CC=C(C2(C)CC(O)=CC2(C)C)C[C@H]1O,0.2218269980378896
80
+ CN1CC=C(c2c(O)cc(O)c3c(=O)oc(-c4ccccc4Cl)cc23)CC1,0.0597614304667196
81
+ Cn1c2ccccc2n2c(=O)c(-c3cccs3)nnc12,0.023672369106623
82
+ CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(=O)O,0.0387596899224806
83
+ CCCCCCCCCCCCCC[C@]1(C(=O)O)CO1,0.0425051142042225
84
+ N#Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1,0.0120359690779019
85
+ CC(C)NS(=O)(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2,0.0794533580163238
86
+ Cc1ccc(NC(=S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0.0198019801980198
87
+ C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCC(Cc2ccccc2)CC1,0.0917341117855138
88
+ CC(C)C[C@@H]([NH3+])C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C,0.1556015864959301
89
+ CC([C@H]1CC[C@@H](C)C[C@@H]1O)C1(C)[C@H]2CC[C@]1(C)C(=O)C2,0.4187314900782692
90
+ CN1CCN2CC(c3ccc([N+](=O)[O-])cc3)c3ccccc3C2C1,0.0708288246974828
91
+ C=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,0.0719229398905406
92
+ O=C(NC(c1ccccc1)C(F)(F)F)c1cc(-c2ccccc2)nc2ccccc12,0.012460152291404
93
+ O=C(N[C@@H](Cc1cccs1)C(=O)O)c1ccccc1Br,0.0240963855421686
94
+ Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0.0
95
+ 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,0.1254676409897477
96
+ CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1,0.1259881576697423
97
+ CN(O)/C=C\C(=O)c1ccc(-c2ccccc2)cc1,0.0304290309725092
98
+ CC(=O)N[C@@H](CSc1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,0.0337837837837837
99
+ CN1C2(C)c3ccccc3C1(C)C1CCCCC12,0.1664888888382939
100
+ CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O,0.0334674720376041
101
+ CCn1c(=O)c2nc(-c3cccc(S(=O)(=O)NCCN(C)C)c3)[nH]c2n(CC)c1=O,0.0398409536444797
102
+ CC(C)C(NC(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F,0.0367647058823529
103
+ CCOc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1,0.0395222958757486
104
+ CN(CC1CCCC1)C(=O)C(=O)Nc1cccc(SC(F)F)c1,0.0941176470588235
105
+ CCOC(=O)c1sc(/C=C/c2nc3c(s2)CCC3)nc1C,0.0712832435640251
106
+ COc1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])o2)[NH+](C)C)cc1,0.04941662111074
107
+ CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC=O)c1=O)C(=O)C(F)(F)F,0.0490196078431372
108
+ CC(C)[C@H]1CC[C@H](C)C[C@@H]1O,0.4
109
+ CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCC2CC2)Cc2cc3c(cc2S1(=O)=O)OCCO3,0.0708661417322834
110
+ CCCNc1ccc2c(c1)CC(N)(C(=O)O)CC2,0.0872539228336856
111
+ CCC1CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1,0.0785795475410536
112
+ CCCCCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,0.1528124613755316
113
+ COc1cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c(C)c1OC,0.04
114
+ CC[C@]1(C)CCC[C@H](C)C1,0.2305213582693748
115
+ CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O,0.037037037037037
116
+ Oc1cccc(C2CCCN3CCCCC23)c1,0.0962343271728611
117
+ COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NCCC(C)C)C2)cc(OC)c1OC,0.0675223704909515
118
+ N=C(N)c1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)cc1,0.0154561166933796
119
+ CCCCC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.0665190105237739
120
+ COC(=O)C(NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1)C(C)C,0.0772143744428212
121
+ CCOC(=O)c1ncn2c1CN(C)C(=O)c1ccccc1-2,0.0508182684986356
122
+ Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Cl)c(Cl)c3)ccc2n1,0.0
123
+ Cc1nnc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)s1,0.0461102121604907
124
+ CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N,0.0699925636851417
125
+ CN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1,0.0786516853932584
126
+ Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1,0.1392715036327888
127
+ C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(N)=O)C(=O)O)cc1,0.024390243902439
128
+ C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.1042572070285373
129
+ C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCCC)cc1,0.0322245496348554
130
+ Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc(N)ccc21,0.0902018915964541
131
+ C/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O,0.0751646028002828
132
+ CCCCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O,0.024390243902439
133
+ CC[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)c1ccc(C)cc1,0.0777642509420231
134
+ CC1=CCC(C(C)C)CC1,0.2285265222535615
135
+ Clc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1,0.0370497448902286
136
+ CC(C)(C)NCC(O)COC(=O)Cc1ccccc1,0.0657894736842105
137
+ O=C1c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2CCC1CCN1CCC(c2ccccc2)CC1,0.0544244672763627
138
+ C=C=C(CN)c1ccccc1,0.0
139
+ COc1ccc2c(c1)[nH]c1cnccc12,0.0197796943032308
140
+ COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cn2)cc1OC,0.02782433374561
141
+ Oc1cccc(C2CCCN3CCCC23)c1,0.1004192890506867
142
+ O=C(O)c1cc2c3cc(Cl)c(Cl)cc3nc(O)n2n1,0.0177892016741205
143
+ C[C@H]1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O,0.0811463088600797
144
+ COc1ccc(C(=O)c2ccc(NC3=NCCN3)cc2)cc1,0.0435194139889244
145
+ CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(N/C(S)=N/c5ccc(N=C=S)cc5)cc4)cc3)[nH]c2n(CCC)c1=O,0.0179172343658116
146
+ COc1ccc(CCCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1F,0.0180431748436169
147
+ CC1(C)CC1C(=O)N/C(=C\CCC(=O)O)C(=O)O,0.092351419307922
148
+ C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1,0.059214114537404
149
+ C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1,0.0190623212915755
150
+ CC1(C)CC[C@]2(C(=O)NN)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1,0.1215409279623864
151
+ CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,0.0490252076657678