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GID,SMILES,MMOL
1,Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,4.1363658605
1,Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,3.5520346362
2,n(c(nc(n1)NCC)NCC)c1Cl,4.6056426085
2,n(c(nc(n1)NCC)NCC)c1Cl,4.5803367432
3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.5408674395
3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.7627161892
3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.8596262022
3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.5585962065
4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.945200886
4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.1493208687
4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.0898836808
5,OC(=O)CNCP(O)(O)=O,2.2280744668
5,OC(=O)CNCP(O)(O)=O,2.7509532121
6,CN(=CC=C1C(C=C2)=CC=N2C)C=C1,4.6960719157
6,CN(=CC=C1C(C=C2)=CC=N2C)C=C1,4.863563003
7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.7731389954
7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,3.8700490084
7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,3.7731389954
8,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,3.1315397529
8,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,3.5294797615
9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,5.0027008868
9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,3.7016708912
9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,3.8266096278
10,O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.5893807758
10,O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.5716520089
11,CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,4.254431783
11,CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,4.14541138
12,CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,3.5561954098
12,CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,3.6216969586
13,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.8818515947
13,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.483911586
13,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.580821599
13,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.1828815903
14,COP(=O)(NC(=O)(C))SC,3.7187764874
14,COP(=O)(NC(=O)(C))SC,4.8649045231
15,ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3.7443421847
15,ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3.9204334438
16,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,4.9202137268
16,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,5.8410324807
17,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.6307548052
17,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.3297248095
18,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,3.8200148515
18,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.9626823551
19,CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,3.5446537482
19,CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,4.2659001473
20,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,4.2677414072
20,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,5.1708313942
21,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.9219953267
21,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.9278248704
22,Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,4.700894511
22,Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,4.8683855983
23,N(c(cccc1)c1)c(cccc2)c2,3.737096259
23,N(c(cccc1)c1)c(cccc2)c2,3.8305179441
24,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,4.0730062129
24,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,3.4497569225
25,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.3058633931
25,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.2515057308
26,CNC(=O)ON=C(C)SC,4.210077892
26,CNC(=O)ON=C(C)SC,3.9090478964
27,CCOP(=S)(OCC)SCSC(C)(C)C,6.7610713306
27,CCOP(=S)(OCC)SCSC(C)(C)C,5.1590113392
27,CCOP(=S)(OCC)SCSC(C)(C)C,6.6818900845
28,C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,5.5019490483
28,C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,5.5095021861
29,COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),4.2004688747
29,COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),4.5472563609
30,CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,4.1196725191
30,CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,4.0057291668
31,NC(CCCC1)C1,3.2292424895
31,NC(CCCC1)C1,3.2182471052
32,ClC(=CC=C1N)C=C1,4.3276025478
32,C1=CC(=CC=C1N)Cl,4.0088437852
33,O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,3.9729717982
33,O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,3.8863146153
34,c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,4.2093971415
34,c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,3.7727045439
35,c(cccc1)(c1)CC,2.415321201
35,c(cccc1)(c1)CC,2.5620883751
36,c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,4.4675649152
36,CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,4.4693339379
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,5.9542918328
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,5.5563518242
38,CCOP(=S)(OCC)SCCSCC,6.438390471
38,CCOP(=S)(OCC)SCCSCC,6.8363304797
38,CCOP(=S)(OCC)SCCSCC,6.0959677902
39,CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,2.8106486626
39,C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,3.5700994143
40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.1794531173
40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.5773931259
40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.3835730999
40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.2763631303
41,O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,4.600483075
41,O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,4.9984230837
42,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,4.166076145
42,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,4.1831094843
43,S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,5.6565361117
43,S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,5.3291771773
44,Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,4.1806220184
44,C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,4.2436059109
45,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,3.6055319264
45,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,4.0914271054
45,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,4.3407141034
46,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],3.1399087936
46,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.935788811
47,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,4.5447949422
47,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,5.5447949422
48,FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,3.9233464254
48,FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,2.5254064168
49,CCSC(=O)N1CCCCCC1,4.1019882374
49,CCSC(=O)N1CCCCCC1,4.9715133002
50,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.1741385728
50,C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,5.9922949849
51,CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,4.4588688485
51,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,4.4674690203
52,c(cccc1)(c1)C=C,3.69543631
52,c(cccc1)(c1)C=C,2.5628107448
52,c(cccc1)(c1)C=C,2.4155956134
53,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.1811855526
53,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,5.9135793124
53,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,4.8343980664
53,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.2146093081
54,OCCO,2.3949266233
54,C(CO)O,2.1908066406
54,C(CO)O,1.4918366363
54,C(CO)O,1.8290788046
54,OCCO,1.7928666319
55,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,5.3072756271
55,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,4.7199388926
56,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],3.3734044639
56,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],3.3241864412
57,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,2.8221212986
57,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,4.521091303
58,O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.5892278755
58,O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.6002232598
58,O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.6472198225
59,O1C(=O)C(O)=C(O)C1C(O)CO,1.7613766285
59,OCC(O)C1C(O)=C(O)C(=O)O1,2.0543678217
60,O=C(O)C(Cl)(Cl)C,3.7054539997
60,CC(C(=O)O)(Cl)Cl,3.4562708424
61,CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),3.8625999736
61,CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),3.7553900039
62,COP(=O)(N)SC,5.1953743118
62,COP(N)(=O)SC,6.1496168212
62,COP(N)(=O)SC,5.6872188233
63,C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,4.4341833605
63,C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,4.2485467835
64,CCc1cccc(CC)c1N(COC)C(=O)CCl,4.2548977242
64,CCc1cccc(CC)c1N(COC)C(=O)CCl,4.2848609476
65,O=P(O)(O)CCCl,2.9837585577
65,O=P(O)(O)CCCl,2.510514958
65,O=P(O)(O)CCCl,4.0806685707
66,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,4.4717664757
66,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,4.6936152253
67,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.4637200327
67,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.3668100197
68,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,4.3867647072
68,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,5.3005785596
69,S=P(OCC)(Sc1ccccc1)CC,5.192858917
69,CCOP(=S)(CC)SC1=CC=CC=C1,4.6925459996
70,C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,3.9253354045
70,C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,4.0502741412
71,N(C(=S)SSC(N(C)C)=S)(C)C,4.2049025996
71,N(C(=S)SSC(N(C)C)=S)(C)C,4.3202960183
71,N(C(=S)SSC(N(C)C)=S)(C)C,4.6430065323
71,N(C(=S)SSC(N(C)C)=S)(C)C,4.3018126126
72,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,5.0868345341
72,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,4.3448954564
73,COP(=S)(OC)Oc1ccc(SC)c(C)c1,4.8705257263
73,COP(=S)(OC)Oc1ccc(SC)c(C)c1,5.5872244976
73,COP(=S)(OC)Oc1ccc(SC)c(C)c1,5.7913444803
74,O=P(OC)(OC)OC=C(Cl)Cl,4.9826167629
74,COP(=O)(OC)OC=C(Cl)Cl,5.011906139
75,CCC(=O)Nc1ccc(Cl)c(Cl)c1,4.037585564
75,CCC(=O)Nc1ccc(Cl)c(Cl)c1,3.4578019674
76,C1CNC(=S)N1,5.6475451411
76,N(C(=S)NC1)C1,5.6113329684
76,N(C(=S)NC1)C1,4.9123629641
77,CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],3.9562889372
77,Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,4.5583489285
78,C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,3.4543753738
78,C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,4.0379519594
79,C1=NNC(=N1)N,4.5267524877
79,C1=NNC(=N1)N,4.2257224921
80,ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,6.289273484
80,ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,7.192363471
81,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,3.5634357799
81,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,3.8644657756
82,O=C(NC)CSP(OC)(OC)=S,5.9623834318
82,O=C(NC)CSP(OC)(OC)=S,4.6613534361
83,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,4.0700360038
83,CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,3.4110711611
84,c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,4.0444494281
84,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,6.1516593978
85,CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,4.280188915
85,CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,4.2871938166
86,c(cccc1)(c1)C(C)C,2.4152320688
86,c(cccc1)(c1)C(C)C,2.5600460505
87,CCCN(CCC)C(=O)SCC,4.3229499948
87,CCCN(CCC)C(=O)SCC,3.8792524956
88,c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,3.4021757041
88,CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,3.0649335358
89,ClCCl,3.2301043125
89,ClCCl,3.2082537351
90,O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,3.7786556076
90,O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,3.8366475546
91,CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,4.9272346013
91,c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,4.9272346013
91,c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,4.7231146186
92,C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.76466896
92,C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.8008811327
92,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,4.7915411064
92,C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.5605489774
92,C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.861578973
93,O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,4.1105492226
93,O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,3.5255225706
94,c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,3.8709592363
94,c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,4.2969279686
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