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GID,SMILES,MG
1,Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.3979400087
1,Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.982271233
2,n(c(nc(n1)NCC)NCC)c1Cl,0.6989700043
2,n(c(nc(n1)NCC)NCC)c1Cl,0.7242758696
3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.096910013
3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.8750612634
3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.7781512504
3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.079181246
4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),-0.4436974992
4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.3521825181
4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.411619706
5,OC(=O)CNCP(O)(O)=O,3
5,OC(=O)CNCP(O)(O)=O,2.4771212547
6,CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.5740312677
6,CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.4065401804
7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.6989700043
7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.6020599913
7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.6989700043
8,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2.3979400087
8,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2
9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.3010299957
9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.6020599913
9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.4771212547
10,O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.7781512504
10,O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.7958800173
11,CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.2889196057
11,CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.3979400087
12,CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,2
12,CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,1.9344984512
13,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1.3010299957
13,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.903089987
13,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1
13,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.6020599913
14,COP(=O)(NC(=O)(C))SC,1.5440680444
14,COP(=O)(NC(=O)(C))SC,0.3979400087
15,ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.8750612634
15,ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.6989700043
16,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.5440680444
16,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,-0.3767507096
17,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.6989700043
17,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,3
18,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.6989700043
18,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.5563025008
19,CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,2
19,CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,1.278753601
20,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,1.3010299957
20,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.3979400087
21,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.5740312677
21,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.5682017241
22,Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.8750612634
22,Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.7075701761
23,N(c(cccc1)c1)c(cccc2)c2,1.4913616938
23,N(c(cccc1)c1)c(cccc2)c2,1.3979400087
24,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,1.3979400087
24,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,2.0211892991
25,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.1760912591
25,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.2304489214
26,CNC(=O)ON=C(C)SC,1
26,CNC(=O)ON=C(C)SC,1.3010299957
27,CCOP(=S)(OCC)SCSC(C)(C)C,-1.3010299957
27,CCOP(=S)(OCC)SCSC(C)(C)C,0.3010299957
27,CCOP(=S)(OCC)SCSC(C)(C)C,-1.2218487496
28,C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,-0.2365720064
28,C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,-0.2441251443
29,COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),1.3010299957
29,COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.9542425094
30,CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,1.3979400087
30,CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,1.511883361
31,NC(CCCC1)C1,1.7671558661
31,NC(CCCC1)C1,1.7781512504
32,ClC(=CC=C1N)C=C1,0.7781512504
32,C1=CC(=CC=C1N)Cl,1.096910013
33,O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,1.5665553309
33,O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,1.6532125138
34,c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,1.2730012721
34,c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,1.7096938697
35,c(cccc1)(c1)CC,2.6106601631
35,c(cccc1)(c1)CC,2.463892989
36,c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,0.9929950984
36,CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,0.9912260757
37,CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0
37,CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.3979400087
38,CCOP(=S)(OCC)SCCSCC,-1
38,CCOP(=S)(OCC)SCCSCC,-1.3979400087
38,CCOP(=S)(OCC)SCCSCC,-0.6575773192
39,CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,2.6989700043
39,C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,1.9395192526
40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.3010299957
40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,-0.096910013
40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.096910013
40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.2041199827
41,O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.7958800173
41,O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.3979400087
42,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.414973348
42,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.3979400087
43,S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,-0.096910013
43,S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.2304489214
44,Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,1.3010299957
44,C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,1.2380461031
45,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.8750612634
45,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.3891660844
45,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.1398790864
46,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.1760912591
46,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.3802112417
47,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,1
47,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0
48,FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,1.6020599913
48,FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,3
49,CCSC(=O)N1CCCCCC1,1.1705550585
49,CCSC(=O)N1CCCCCC1,0.3010299957
50,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.6020599913
50,C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-0.4202164034
51,CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,1.0086001718
51,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,1
52,c(cccc1)(c1)C=C,1.3222192947
52,c(cccc1)(c1)C=C,2.45484486
52,c(cccc1)(c1)C=C,2.6020599913
53,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.5686362358
53,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.3010299957
53,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.7781512504
53,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.6020599913
54,OCCO,2.3979400087
54,C(CO)O,2.6020599913
54,C(CO)O,3.3010299957
54,C(CO)O,2.9637878273
54,OCCO,3
55,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.1760912591
55,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.7634279936
56,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],2.096910013
56,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],2.1461280357
57,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,2.6989700043
57,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,1
58,O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.903089987
58,O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.8920946027
58,O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.84509804
59,O1C(=O)C(O)=C(O)C1C(O)CO,3.4844422076
59,OCC(O)C1C(O)=C(O)C(=O)O1,3.1914510145
60,O=C(O)C(Cl)(Cl)C,1.449786847
60,CC(C(=O)O)(Cl)Cl,1.6989700043
61,CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.6989700043
61,CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.806179974
62,COP(=O)(N)SC,-0.0457574906
62,COP(N)(=O)SC,-1
62,COP(N)(=O)SC,-0.5376020021
63,C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.1760912591
63,C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.361727836
64,CCc1cccc(CC)c1N(COC)C(=O)CCl,1.1760912591
64,CCc1cccc(CC)c1N(COC)C(=O)CCl,1.1461280357
65,O=P(O)(O)CCCl,2.1760912591
65,O=P(O)(O)CCCl,2.6493348587
65,O=P(O)(O)CCCl,1.079181246
66,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,1
66,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,0.7781512504
67,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),1.079181246
67,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),1.1760912591
68,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,1.0899051114
68,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.1760912591
69,S=P(OCC)(Sc1ccccc1)CC,0.198657087
69,CCOP(=S)(CC)SC1=CC=CC=C1,0.6989700043
70,C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,1.6020599913
70,C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,1.4771212547
71,N(C(=S)SSC(N(C)C)=S)(C)C,1.1760912591
71,N(C(=S)SSC(N(C)C)=S)(C)C,1.0606978404
71,N(C(=S)SSC(N(C)C)=S)(C)C,0.7379873263
71,N(C(=S)SSC(N(C)C)=S)(C)C,1.079181246
72,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,0.3979400087
72,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,1.1398790864
73,COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.5740312677
73,COP(=S)(OC)Oc1ccc(SC)c(C)c1,-0.1426675036
73,COP(=S)(OC)Oc1ccc(SC)c(C)c1,-0.3467874862
74,O=P(OC)(OC)OC=C(Cl)Cl,0.361727836
74,COP(=O)(OC)OC=C(Cl)Cl,0.3324384599
75,CCC(=O)Nc1ccc(Cl)c(Cl)c1,1.3010299957
75,CCC(=O)Nc1ccc(Cl)c(Cl)c1,1.8808135923
76,C1CNC(=S)N1,-0.638272164
76,N(C(=S)NC1)C1,-0.6020599913
76,N(C(=S)NC1)C1,0.096910013
77,CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],1.6020599913
77,Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,1
78,C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,2.0606978404
78,C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,1.4771212547
79,C1=NNC(=N1)N,0.3979400087
79,C1=NNC(=N1)N,0.6989700043
80,ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,-0.6989700043
80,ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,-1.6020599913
81,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,2
81,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,1.6989700043
82,O=C(NC)CSP(OC)(OC)=S,-0.6020599913
82,O=C(NC)CSP(OC)(OC)=S,0.6989700043
83,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,1.3979400087
83,CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,2.0569048513
84,c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,1.5051499783
84,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,-0.6020599913
85,CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,1.096910013
85,CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,1.0899051114
86,c(cccc1)(c1)C(C)C,2.6646419756
86,c(cccc1)(c1)C(C)C,2.5198279938
87,CCCN(CCC)C(=O)SCC,0.9542425094
87,CCCN(CCC)C(=O)SCC,1.3979400087
88,c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,2.0606978404
88,CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,2.3979400087
89,ClCCl,1.6989700043
89,ClCCl,1.7208205818
90,O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,1.6020599913
90,O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,1.5440680444
91,CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,0.6989700043
91,c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.6989700043
91,c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.903089987
92,C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.6989700043
92,C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.6627578317
92,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,0.6720978579
92,C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.903089987
92,C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.6020599913
93,O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,1.1931245984
93,O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,1.7781512504
94,c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,1.6020599913
94,c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,1.1760912591
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