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Upload Osimertinib_MPO/negative.csv

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1
+ smiles,score
2
+ C/C=C(\NC(=O)C1CCCCCC1)C(=O)O,0.1321538298515309
3
+ CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)cc1,1.1483988247537545e-05
4
+ Cc1cc2c(cc1CC(C)N)OCO2,0.0133893150982352
5
+ C=C=C(CN)Cc1ccc(Cl)cc1,0.0005097758716206
6
+ COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4c(=O)ccc5ccccc54)c3)c2cc1OC,0.2102392633241297
7
+ O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.4842770302941137
8
+ Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)on1,0.0015756620733535
9
+ Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,0.0291657248752884
10
+ COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)NCC2,0.0001650582568938
11
+ C/C=C(\NC(=O)C1CC1(C)CC)C(=O)O,0.1483685076713748
12
+ CNC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,0.0821566554951697
13
+ CCCCCCCCCCCCCC/C=C(/c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1,2.2511211226342282e-07
14
+ O=C(O)Cn1ccc2cc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)C4)ccc21,0.2403003307414949
15
+ O=C1c2ccc(Oc3ccccc3)cc2CCC1CCN1CCC(c2ccccc2)CC1,3.606659015628146e-05
16
+ CC(=O)c1cc(CN2CCC3=NN=C(c4ccccc4F)[C@@H]3C2)cs1,0.0066018910173373
17
+ Cc1ccc(F)cc1NC(=O)C(=O)NCCCn1cc[nH+]c1,0.3759866990323698
18
+ CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(CCc3ccccc3O2)C1,0.3909708364940174
19
+ O=C1NC(=O)C2(N1)c1ccccc1-c1ccc(F)cc12,0.0746028589480617
20
+ N#CN1CCCC1CNS(=O)(=O)c1ccccc1,0.2952272866010237
21
+ CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCO)c(=O)nc1SCc1ccc(F)cc1,0.0133804556793755
22
+ CC(C)NC(=O)N(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN1CCOCC1,0.0850305410055153
23
+ C[C@H](N)Cc1c[nH]cn1,0.0425577456742042
24
+ CCCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.1630991116861812
25
+ CC1(C)CCN=C(N)C1,0.004799157193775
26
+ CCOc1cccc(-n2c(NNC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)c1,0.2126058323653053
27
+ COc1ccc(C(=O)c2c(C)n(CCN3CCNCC3)c3ccccc23)cc1,0.0133169674431457
28
+ C/C=C/C=C/C(=O)N1C[C@H](C)[C@H](C(=O)OC)C1,0.017295899795673
29
+ C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,0.0001590988744393
30
+ O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1,0.3896867738184328
31
+ CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21,0.1238755277515176
32
+ CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NC[C@@H]3CCCO3)cnc21,0.2911035796211617
33
+ Cc1ccc(-c2nnc3nc4ccccc4n3c2O)s1,0.0814822175223105
34
+ O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1,0.4045413680162879
35
+ COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cccc(Cl)c2)CC1,1.1182218979657263e-05
36
+ Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2cnc3ccccc3c2)c1,8.301401716252456e-05
37
+ CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4cccc(O)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0.0195153639081191
38
+ CCCC(=O)NCCc1c2n(c3ccccc13)Cc1ccccc1-2,0.0010215458915692
39
+ Cc1cc(=O)oc2cc(O)cc(O)c12,0.2154879910130434
40
+ O=C(O)c1cc(F)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O,0.0801068067731485
41
+ CCCc1cc(OC)c(CC(C)N)cc1OC,0.0111264948626528
42
+ Clc1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1,2.4887686717727985e-05
43
+ N=C(N)Nc1cccc(Cl)c1,0.0915776515739228
44
+ Cc1ccc2c(c1)-c1nc(-c3cccnc3)[nH]c1CCC2,0.0035273757591512
45
+ CCCCN(C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1)c1ccccc1,0.0814242133297026
46
+ Cc1cccc2cc3c(=O)n(C)cc(C(=O)NCCN(C)C)c3nc12,0.1974929217226976
47
+ Cc1cc(Cl)nnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12,0.1718006796833795
48
+ CC(Oc1ccccc1C(C)C)C1=NCCN1,0.0020910738260793
49
+ CC(C)NCC(O)COC(=O)c1ccc(O)cc1,0.3857433779277537
50
+ CCCCNC(=N)c1ccc(N2CCCN(c3ccc(C(=N)NCCCC)cc3)CC2)cc1,0.0633472689934792
51
+ N#Cc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1,0.1207651983533822
52
+ CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0.4724492766812682
53
+ Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1,0.1279776903437137
54
+ COc1ccc(C2(O)OC(=O)C(c3cc(OC)ccc3OC)=C2Cc2ccccc2)cc1,0.1017127725600051
55
+ CN(C)C(=S)N(C)C,9.364148754421213e-06
56
+ C[C@@H]1CC[C@H]2[C@@H](C)C(CC(COC(=O)CCC(=O)O)CC3OC4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)C46OO5)OC3O[C@]4(C)CCC1C32OO4,0.0164095657377429
57
+ CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO)Cc1ccccc1,0.2161457432190804
58
+ Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1,0.0234485111728724
59
+ CC(C)(O)C#Cc1ccc(C[NH2+][C@H]2CCCN(c3nc4ccccc4s3)C2)s1,0.0265896340858713
60
+ CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,0.2722307470939367
61
+ CCC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1,0.0035014315262528
62
+ c1cc(C2=NCCN2)ccc1CC1CCCN(c2ccc(C3=NCCN3)cc2)C1,0.026753683615682
63
+ CC(C)C(NC(=O)Cn1c(-c2ccc(NC=O)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F,0.3558707898952998
64
+ COc1ccc2c(c1C(=O)NO)Nc1ccccc1O2,0.3294412164823956
65
+ Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCc1ccncc1,0.2670012607934876
66
+ Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1,0.2456333566627744
67
+ CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCCF)c1,0.096527960249729
68
+ N#CN1CC(CNC(=O)c2ccccc2)C1,0.0646700434591893
69
+ CCNCC1NCC(c2ccccc2)c2ccccc21,0.0003087775045314
70
+ CC(=O)NCCc1cccc2ccc3c(c12)C(=O)CO3,0.0539869693951334
71
+ CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1,0.4125410501290009
72
+ CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(SC)cc1,0.0786222605428229
73
+ Cc1cccc2nc(NC(C)C)oc(=O)c12,0.0461477850117173
74
+ COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)C)cc1,0.3179584138094772
75
+ CCC(=O)N[C@@H]1Cc2cccc3ccc(OC)c(c23)C1,0.0042890703007831
76
+ COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,0.0169049677819709
77
+ COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1,0.1163348181552906
78
+ CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0.0001936146902395
79
+ CCCCCCc1cc(OC)c(CC(C)N)cc1OC,0.005998000666308
80
+ O=C1CCC(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)C(=O)N1,0.4594534700768373
81
+ CC(C)(C)c1cc(C2=NCCN2)cc(C(C)(C)C)c1O,0.00714278230303
82
+ CN1CC(C2=NCCN2)Oc2cc3c(cc21)CCCC3,0.0045445548884307
83
+ CC1(C)CC(C)(C)c2cc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3)ccc2S1,0.0816379972801764
84
+ Cn1cc(C(=O)c2ccccc2)cc1CC(=O)NO,0.2634739143203294
85
+ CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O,0.0684896501684614
86
+ CCCCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O,0.1003068273226235
87
+ Oc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1,0.1228449896330711
88
+ Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3,0.0220501756515828
89
+ O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NCCc1ccc(Cl)cc1,0.0709617543087384
90
+ CC1(C)CC1C(=O)N/C(=C\C1CC1)C(=O)O,0.1477900619319646
91
+ CCCCNC(=O)CCc1c(C)nc2c3ccccc3nn2c1C,0.0483778922734988
92
+ COc1ccc(Cc2cn(C3CC3)c3c(F)c(-c4cc(C)nc(C)c4)c(F)cc3c2=O)cc1,0.0007963944180527
93
+ COc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4cccc2c34)CC1,0.0008098429478514
94
+ CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[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,0.0116154332099648
95
+ O=C(NC[C@@H]1CCC[NH+](Cc2ccccc2F)C1)c1nc[nH]n1,0.3242422792431889
96
+ CCCCc1nc(CCCC)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3C(F)(F)F)cc2)n1,0.0849378799219702
97
+ COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1,0.1023511156865741
98
+ CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,7.643314408894738e-05
99
+ COc1ccc2c3c([nH]c2c1)C=NCC3,0.0044178789340936
100
+ Cn1cc(C2=NCC3(CC4CCC(C3)N4)O2)c2ccccc21,0.0050062225050369
101
+ CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)C(CCCCN)CCCCN)C(C)(C)C)C(=O)O,0.3617515838522973
102
+ C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCC(=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]12,7.636508976041718e-05
103
+ CCCCCCCCCCCCCC(=O)O[C@H]1CC(=O)O[C@@H]1CO,0.0797177136124193
104
+ CCCCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)co1,0.0002019339900092
105
+ CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cnc(-c2cccnc2)s1,0.2088311296771355
106
+ COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC,0.1237529199910797
107
+ C=CCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.1336368073165152
108
+ Fc1cccc(C2=NCCN2)c1,0.000498427120569
109
+ O=C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1,0.0256771822687699
110
+ Fc1ccccc1C1=NCCN1,0.0005070726891269
111
+ CN(C)CCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.1256727841187712
112
+ C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(OC)ccc1Cl,0.1303423297492062
113
+ N#CN1CC(CNC(=O)C2CCCCC2)C1,0.0580013870220898
114
+ O=C1NCCCC1N1C(=O)c2ccccc2C1=O,0.1739250049422419
115
+ COc1cc(CC(C)N)c(OC)cc1Br,0.011615803236901
116
+ COc1ccc2oc(=O)c(C(=O)Nc3cc(OC)c(Cl)cc3OC)cc2c1,0.2557389888182184
117
+ C=C=CCN(C)CCCOc1ccc(Cl)cc1Cl,1.57332748330676e-05
118
+ CCCCCCCN(CCCCCSc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F,4.857404280982418e-08
119
+ Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc([N+](=O)[O-])ccc21,0.2432990269599924
120
+ Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C=C/NO,0.0336411613320277
121
+ CCCC(=O)NCCc1c2n(c3ccccc13)CCc1ccccc1-2,0.0008750212460098
122
+ c1ccc2c3c([nH]c2c1)CN(CCCCc1ccncc1)CC3,0.0007942894090537
123
+ N#CN1CCC1,0.0007032806208882
124
+ Oc1c(I)cc(Cl)c2cccnc12,0.0013571880584232
125
+ CCN(CC)CCOc1ccc(/C(=C/C(C)C)c2ccc(O)cc2)cc1,0.0002929309662509
126
+ CCc1cccc(C2=NCCN2)c1,0.0004917196263256
127
+ COc1cccc2c1C(CN(C)CCc1ccc3c(c1)OCO3)CCC2,0.0006416050920041
128
+ CC(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cn1,0.0117542870990674
129
+ CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)Cc1ccccc1C2O,0.4932247609327349
130
+ c1cncc(OC2CCNC2)c1,0.002990148867138
131
+ CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,0.476874699561307
132
+ COc1ccc(SC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1,0.3385425835859128
133
+ Nc1nc(N)c2cc(Sc3ccc(Cl)c(Cl)c3)ccc2n1,0.1071398196039823
134
+ CC(C)CN(Cc1ccccc1-c1ccccc1)[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2F)C1,0.0008224500453589
135
+ CCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1,0.0718298638599772
136
+ c1ccc2c(c1)[nH]c1cnccc12,0.0008600937067453
137
+ CCN(c1nc(C)cc(-c2ccccc2Cl)n1)c1ccc(C(C)C)cc1Br,1.2722963157032118e-05
138
+ O=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1cccnc1,0.1396535209414742
139
+ COc1ccc(Cn2cnc3c2C(OC(C)C)N(C)N(C)C=N3)cc1,0.040002473067905
140
+ N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1,0.0476478982663427
141
+ COc1ccc(-c2nc(SCCCCCN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1,0.0063412666779653
142
+ COc1ccc2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1,0.040406840694993
143
+ COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)C(C)(C)C)C2)cc(OC)c1OC,0.3682160380758271
144
+ COc1ccccc1Sc1ccc(NC2=NCCN2)cc1,0.0101488907222604
145
+ CC1CC(N)=NC(C)C1,0.0046504668691875
146
+ CCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21,0.373031991633176
147
+ CCCCN(CCC)C1Cc2cccc3nc(O)n(c23)C1,0.0054057258045476
148
+ Oc1ccccc1N1CCNCC1,0.0037637343391762
149
+ CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@H](C)C3=O,0.0351563741103857
150
+ CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CCC[C@]21C,3.643897935276728e-05
151
+ COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C(=O)O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,0.0272730630091415