SAMPLE_KEY_mol
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24277-A01-1
25984-A01-5
CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
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1.110061
1
24277-A03-1
24308-A03-1
COc1cc(O)cc(\C=C\c2ccccc2)c1
[ 7.543920516967773, 3.75215744972229 ]
[ 0.10309753566980362, 6.102756023406982 ]
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1.432195
3
24277-A05-1
24309-A05-2
CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
[ 10.46337604522705, 4.280603885650635 ]
[ 0.2790822386741638, 5.717306137084961 ]
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1.445068
5
24277-A07-1
24277-A07-2
CNCCNS(=O)(=O)c1cccc2cnccc12
[ 7.460766792297363, 3.683704137802124 ]
[ 0.29417431354522705, 4.353858947753906 ]
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1.080843
6
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25984-A08-3
CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O
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1.051024
8
24277-A10-1
24309-A10-5
N\C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc1ccccc1N
[ 10.674628257751465, 5.460585594177246 ]
[ 0.4057641327381134, 5.49997615814209 ]
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1.348276
9
24277-A11-1
24296-A11-4
FC(F)(F)CCCS(=O)(=O)Oc1cccc(Oc2cccc(c2C#N)C(F)(F)F)c1
[ 7.2940354347229, 3.756913185119629 ]
[ -0.14187248051166534, 5.899658203125 ]
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0.964471
10
24277-A12-1
25967-A12-3
CS(=O)(=O)Nc1ccc(Cc2noc(n2)-c2ccc3[nH]cc(CCN)c3c2)cc1
[ 7.032699108123779, -0.5153101086616516 ]
[ -0.9554574489593506, 6.738889217376709 ]
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1.356152
11
24277-A15-1
25984-A15-3
CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F
[ 7.080347537994385, 3.8543407917022705 ]
[ -1.298446774482727, 6.69018030166626 ]
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1.380364
13
24277-A17-1
24277-A17-3
CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
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1.132008
14
24277-A18-1
24277-A18-1
OCCN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
[ 7.2239532470703125, 3.714184284210205 ]
[ 0.16385847330093384, 4.460101127624512 ]
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1.092125
15
24277-A19-1
25984-A19-5
CC(C)(Oc1ccc(Cl)cc1)C(O)=O
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24309-A20-1
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1.386937
17
24277-A21-1
24277-A21-1
C(CN1CCOCC1)Nc1cc2CCCc3ccccc3-c2nn1
[ 7.140933036804199, 3.6763010025024414 ]
[ 0.14051243662834167, 4.46901273727417 ]
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1.128333
18
24277-A22-1
24309-A22-1
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
[ 6.79562520980835, 4.013727188110352 ]
[ 0.07614586502313614, 5.616639614105225 ]
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1.391801
21
24277-B01-1
24277-B01-3
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
[ 6.263547897338867, 1.9233269691467285 ]
[ 0.2854664623737335, 4.367000102996826 ]
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1.418302
23
24277-B03-1
24308-B03-2
COc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1OC
[ 7.520660400390625, 3.7501778602600098 ]
[ 0.3585229218006134, 5.990252494812012 ]
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1.093211
24
24277-B04-1
25984-B04-3
Clc1cncc(n1)N1CCNCC1
[ 7.546339988708496, 3.665544271469116 ]
[ -1.5596956014633179, 7.18243932723999 ]
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1.126605
25
24277-B05-1
25967-B05-3
Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
[ 7.53341007232666, 3.662111282348633 ]
[ -0.7960460782051086, 6.788431167602539 ]
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1.15332
26
24277-B06-1
25967-B06-6
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24277-B07-1
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1.257919
29
24277-B09-1
25967-B09-2
COc1cc(O)c(cc1O)C(=O)c1ccccc1
[ 7.571352005004883, 3.8392140865325928 ]
[ -2.344255208969116, 4.59486722946167 ]
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1.311491
33
24277-B15-1
25983-B15-2
Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc12
[ 9.407556533813477, 5.023675918579102 ]
[ -0.9617921710014343, 6.789330005645752 ]
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1.277863
34
24277-B16-1
24277-B16-4
COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
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0.952281
35
24277-B17-1
25984-B17-3
Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1
[ 4.435012340545654, 4.766147613525391 ]
[ -1.5171560049057007, 6.051824569702148 ]
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0.944049
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24277-B18-1
25984-B18-5
CN([C@@H]1CCCC[C@@H]1N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
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1.326596
37
24277-B19-1
24309-B19-1
Nc1nc2ccc(OC(F)(F)F)cc2s1
[ 6.995116710662842, 3.5318288803100586 ]
[ -0.09525687247514725, 5.63986349105835 ]
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0.870003
38
24277-B20-1
25968-B20-6
Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc1ccccc1
[ 6.875523567199707, 3.4442124366760254 ]
[ -1.6215661764144897, 7.082688808441162 ]
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1.004352
39
24277-B21-1
24308-B21-6
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O
[ 10.648343086242676, 5.489528656005859 ]
[ 0.04546336829662323, 5.612170696258545 ]
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25984-B22-2
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1.203477
41
24277-B23-1
24308-B23-4
CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1
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1.324902
45
24277-C03-1
24309-C03-5
CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1
[ 10.085688591003418, 5.180356979370117 ]
[ 3.6750547885894775, 3.0330843925476074 ]
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46
24277-C04-1
25984-C04-3
Clc1cc(Cl)cc(c1)\C=C(/C#N)c1cccnc1
[ 7.261204719543457, 3.405540943145752 ]
[ -0.6276746988296509, 7.490169525146484 ]
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1.160769
47
24277-C05-1
25968-C05-3
COP(=S)(OC)SCn1nnc2ccccc2c1=O
[ 7.622554302215576, 3.6213109493255615 ]
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1.20203
48
24277-C06-1
24277-C06-6
Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
[ 7.85839319229126, 3.4647514820098877 ]
[ 0.2812321186065674, 4.3419671058654785 ]
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1.340102
49
24277-C07-1
25968-C07-5
OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F
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1.375343
51
24277-C09-1
25967-C09-3
COc1ccc(C(=O)c2ccccc2O)c(O)c1
[ 7.616036415100098, 3.6183760166168213 ]
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24308-C10-3
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24277-C13-1
24296-C13-4
COc1ccc2[C@@H](O)[C@H](Cc3ccc(OC)c(OC)c3)COc2c1
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24296-C14-1
C1CN=C(N1)c1cc2ccccc2o1
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24277-C17-1
25984-C17-2
Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
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24309-C18-4
CN1CCC(CC1)OC(c1ccccc1)c1ccccc1
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24277-C19-1
24309-C19-2
OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
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1.169744
59
24277-C21-1
25967-C21-6
Oc1c(Br)cc(Br)c2cccnc12
[ 7.140968322753906, 3.6930627822875977 ]
[ -0.9643735885620117, 6.737162113189697 ]
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24308-C23-5
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1.435188
62
24277-C24-1
25983-C24-1
OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
[ 6.987871170043945, 3.7103779315948486 ]
[ -1.4077868461608887, 6.702456951141357 ]
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0.985722
63
24277-D01-1
24309-D01-3
NC(Sc1ccc(N)cc1)=C(C#N)c1ccccc1C(F)(F)F
[ 7.449667930603027, 3.8369410037994385 ]
[ 0.826894223690033, 5.578779697418213 ]
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1.322598
65
24277-D03-1
24296-D03-4
CN(C)CCCSC(N)=N
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[ 0.1292426586151123, 5.509971618652344 ]
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1.09931
66
24277-D04-1
25967-D04-6
CC1(C)NC(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
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1.005881
67
24277-D05-1
25983-D05-2
OC(=O)c1cc(ccc1O)N(Cc1ccccc1O)Cc1cc(O)ccc1O
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1.431275
68
24277-D06-1
24296-D06-4
Clc1oc(=O)c2ccccc2c1Cl
[ 7.583591938018799, 3.6106162071228027 ]
[ 0.32109230756759644, 5.741289138793945 ]
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1.035002
71
24277-D09-1
25968-D09-4
COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
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1.373853
72
24277-D10-1
24277-D10-4
Cn1cnc2[nH]c(=O)n(C)c(=O)c12
[ 10.249582290649414, 8.633431434631348 ]
[ 0.2783493101596832, 4.346006393432617 ]
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1.346723
75
24277-D17-1
24309-D17-1
CC1=NN=C(c2ccc(N)cc2)c2cc3OCOc3cc2C1
[ 7.365215301513672, 3.9323372840881348 ]
[ 0.18566077947616577, 5.506155490875244 ]
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24308-D20-2
CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N1CCCC1=O)C#N
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[ 0.20320309698581696, 5.624687194824219 ]
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1.140291
81
24277-D23-1
24309-D23-3
[O-][N+](=O)c1cccc2c(Br)n[nH]c12
[ 7.193492412567139, 3.8184099197387695 ]
[ -0.12695719301700592, 5.640814304351807 ]
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1.068038
82
24277-D24-1
24296-D24-5
COc1ccc(cc1NC(=O)C(C)C)-c1cn2cccnc2n1
[ 7.053244590759277, 3.733057737350464 ]
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24296-E03-6
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1.093185
85
24277-E05-1
25967-E05-1
Cc1nc2ccccn2c(=O)c1CCN1CCC(CC1)C(=O)c1ccc(F)cc1
[ 7.531020641326904, 3.5516233444213867 ]
[ -0.6986275911331177, 7.220236301422119 ]
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1.108251
86
24277-E06-1
25983-E06-6
COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OC
[ 6.602863788604736, 3.431257724761963 ]
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1.531469
87
24277-E07-1
24308-E07-5
OC(=O)CCc1nc(c(o1)-c1ccccc1)-c1ccccc1
[ 7.7024712562561035, 3.5462141036987305 ]
[ 0.3053547143936157, 6.050024509429932 ]
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1.079666
88
24277-E08-1
25967-E08-1
Nc1cccc2c1cc[nH]c2=O
[ 7.687455177307129, 3.568770170211792 ]
[ -0.5406692624092102, 7.0397515296936035 ]
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1.439863
90
24277-E12-1
25967-E12-6
COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
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1.449104
91
24277-E13-1
24308-E13-2
COc1ccc2c(OC)c3ccoc3nc2c1OC
[ 7.741616249084473, 3.51708984375 ]
[ 0.3244275450706482, 6.016747951507568 ]
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1.076749
92
24277-E14-1
25968-E14-2
COc1c2C=CC(C)(C)Oc2cc2occ(-c3ccc4OCOc4c3)c(=O)c12
[ 7.695932388305664, 3.49044132232666 ]
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0.99302
93
24277-E15-1
24308-E15-3
Clc1cccc2c(cccc12)S(=O)(=O)NCCCCCCc1ccccc1
[ 6.561086177825928, 4.023550510406494 ]
[ 0.3799907863140106, 5.856956481933594 ]
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1.494454
97
24277-E21-1
25967-E21-2
Clc1cccc2CN(Cc12)C1=NCCN1
[ 7.487859725952148, 3.6655521392822266 ]
[ -0.7641364336013794, 6.836187362670898 ]
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