canonical_smiles,chembl_id,activity
C=CCC1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL7781,1
C=CCC1Oc2ccc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL273658,1
C=CCOc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3,CHEMBL8139,0
C=CCC1Oc2c(C=C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL415309,1
C=CCC1Oc2cccc(OC(F)F)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL267231,1
C=CCC1Oc2cccc(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8007,1
C=CCC1Oc2cccc(OCC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8026,0
C=CCC1Oc2ccc(Cl)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL7987,1
C=CCC1Oc2ccc(F)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL7988,1
C=CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL266282,1
C=CCC1Oc2c(C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL7655,1
C=CCC1Oc2c(Br)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL7817,1
C=CCC1Oc2ccc(CO)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8637,1
C=CCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8639,1
C=CCC1Oc2ccc(OCC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8055,1
C=CCC1Oc2ccc(C(=O)OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL7843,1
C#CCOc1ccc2c(c1OC)-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3,CHEMBL266488,1
C=CCOc1ccc2c(c1OC)-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3,CHEMBL8329,1
C=CCC1Oc2cccc(O)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL266709,1
C=CCC1Oc2ccc(Br)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8027,1
C=CCC1Oc2cccc(OCc3ccccc3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8131,0
C=CCC1Oc2cccc(OCC3CC3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8359,0
C#CCOc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3,CHEMBL8360,1
C=CCC1Oc2cccc(SC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8394,1
C=CCC1Oc2cccc(CN)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8340,1
C=CCC1Oc2cccc(C#N)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8209,1
C=CCC1Oc2cccc(NC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL440454,1
C=CCC1Oc2ccc(OCC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL7966,0
C=CCC1Oc2cccc(C(=O)OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL7844,0
C#Cc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3,CHEMBL7671,1
C=CCC1Oc2cccc(COC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL267670,1
C=CCC1Oc2ccc(OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL274208,1
C=CCC1Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL8140,1
C=CCC1Oc2cccc(CO)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL268239,1
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CHEMBL131,1
CC1(C)OC(S)=Nc2ccc(-c3csc(C#N)c3)cc21,CHEMBL282650,0
N#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)c1,CHEMBL28157,0
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1,CHEMBL81591,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1F,CHEMBL310365,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(O)cc1,CHEMBL81397,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccccc1,CHEMBL310420,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CCC1CC1,CHEMBL312399,1
C=CCC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C,CHEMBL79335,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1,CHEMBL311662,1
C=CC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C,CHEMBL309243,1
CC(C)(C)[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C,CHEMBL312627,0
CC(C)(C)c1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1,CHEMBL440877,1
Cc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1,CHEMBL419479,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1,CHEMBL311034,1
COc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1,CHEMBL79378,0
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1,CHEMBL310570,1
CC(C)(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C,CHEMBL312041,1
C[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C,CHEMBL420767,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccc(O)c1,CHEMBL309909,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1,CHEMBL79807,1
COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F,CHEMBL313062,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Cl)cc1,CHEMBL81111,1
Cc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F,CHEMBL83110,1
COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F,CHEMBL313400,1
COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3,CHEMBL97206,1
Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2,CHEMBL134260,1
CCOC(=O)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL138003,1
COc1cccc2c1-c1ccc3c(c1C(C(N)=O)O2)C(C)=CC(C)(C)N3,CHEMBL342819,0
COc1cccc2c1-c1ccc3c(c1C(CC(=O)O)O2)C(C)=CC(C)(C)N3,CHEMBL138737,0
C#CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL138098,1
C=CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL141915,1
COc1cccc2c1-c1ccc3c(c1C(CCO)O2)C(C)=CC(C)(C)N3,CHEMBL138957,0
C/C=C\C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL138197,1
CNC(=O)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL138753,0
C/C=C/C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL137890,1
COc1cccc2c1-c1ccc3c(c1C(CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3,CHEMBL141361,0
COc1cccc2c1-c1ccc3c(c1C(C1CCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL337112,1
COc1cccc2c1-c1ccc3c(c1C(C(C)C)O2)C(C)=CC(C)(C)N3,CHEMBL141282,1
CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL141344,1
CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL336041,1
CCCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL140336,1
COc1cccc2c1-c1ccc3c(c1C(CC(C)C)O2)C(C)=CC(C)(C)N3,CHEMBL137982,1
COc1cccc2c1-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3,CHEMBL140553,0
COc1cccc2c1-c1ccc3c(c1C(CCN(C)C)O2)C(C)=CC(C)(C)N3,CHEMBL141426,1
C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O,CHEMBL433586,1
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CHEMBL1370,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1csc2ccccc12,CHEMBL372684,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1,CHEMBL365818,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1csc2ccccc12,CHEMBL363179,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)nc1,CHEMBL362914,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc(Cl)sc1Cl,CHEMBL194077,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccs1,CHEMBL196347,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccoc1,CHEMBL371376,1
CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,CHEMBL363137,1
Cc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12,CHEMBL372102,1
CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,CHEMBL197161,1
COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(c1)COC2=O)Cc1ccccc1,CHEMBL197100,1
CC(C)(C)c1ccc(CC(O)(CC(C)(C)c2ccccc2)C(=O)Nc2ccc3c(c2)COC3=O)cc1,CHEMBL196237,1
CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O,CHEMBL196051,1
CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O,CHEMBL194745,1
CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1ccccc1,CHEMBL196067,1
CC(O)(CC(C)(C)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O,CHEMBL195021,0
CC(C)C(O)(CC(C)(C)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O,CHEMBL196373,1
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12,CHEMBL196374,1
CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O,CHEMBL194802,1
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3cc(F)ccc3O)cc12,CHEMBL195962,1
CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCCc2ccccc21,CHEMBL208840,0
CCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21,CHEMBL211441,1
CCCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21,CHEMBL213453,1
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CC4)CCCc4ccccc43)C(F)(F)F)cc12,CHEMBL386448,1
CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21,CHEMBL210077,1
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C(C)C)CCCc4ccccc43)C(F)(F)F)cc12,CHEMBL214336,1
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cc12,CHEMBL377154,0
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(CC(C)C)CCCc4ccccc43)C(F)(F)F)cc12,CHEMBL211266,1
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCC4)CCCc4ccccc43)C(F)(F)F)cc12,CHEMBL210185,1
Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@]3(C4CCCC4)CCCc4ccccc43)C(F)(F)F)cc12,CHEMBL208996,1
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCCCC4)CCCc4ccccc43)C(F)(F)F)cc12,CHEMBL383890,1
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12,CHEMBL216272,1
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL243455,1
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3,CHEMBL394369,1
COCc1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL395716,1
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1COCCO)O2)C(C)=CC(C)(C)N3,CHEMBL243469,1
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CNCC(F)(F)F)O2)C(C)=CC(C)(C)N3,CHEMBL429466,1
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C#N)O2)C(C)=CC(C)(C)N3,CHEMBL395717,1
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(O)C(F)(F)F)O2)C(C)=CC(C)(C)N3,CHEMBL243656,1
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)C1CCCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL243657,1
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(C)=O)O2)C(C)=CC(C)(C)N3,CHEMBL244535,1
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1/C(C)=N/O)O2)C(C)=CC(C)(C)N3,CHEMBL397919,1
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(C)O)O2)C(C)=CC(C)(C)N3,CHEMBL244537,1
CCCCC(O)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL244713,1
CO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL397920,1
CCO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL244714,1
COC(=O)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL244715,1
CC/C=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL428922,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1ccc(F)cc1,CHEMBL233217,0
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccc(F)cc1,CHEMBL233389,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccsc1,CHEMBL233390,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1ccsc1,CHEMBL393194,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccsc1,CHEMBL411825,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1cc2ccccc2s1,CHEMBL232606,0
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cc2ccccc2s1,CHEMBL393309,0
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1csc2ccccc12,CHEMBL233789,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1csc2ccccc12,CHEMBL233588,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1ccc2ccccc2c1,CHEMBL233589,0
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccc2ccccc2c1,CHEMBL429628,0
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1cccc2ccccc12,CHEMBL439386,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cccc2ccccc12,CHEMBL236201,1
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCCC4)CCCc4ccccc43)C(F)(F)F)cc12,CHEMBL235365,1
CC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCCc2ccccc21,CHEMBL235591,1
CCC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCCc2ccccc21,CHEMBL393819,1
CC1(CC(O)(Cc2cc3ccccc3[nH]2)C(F)(F)F)CCCc2ccccc21,CHEMBL235799,1
CCC1(CC(O)(Cc2cc3ccccc3[nH]2)C(F)(F)F)CCCc2ccccc21,CHEMBL235800,1
CCC1(CC(O)(Cc2cc3c(C)cc(C#N)cc3[nH]2)C(F)(F)F)CCCc2ccccc21,CHEMBL236018,1
CCC1(CC(O)(Cc2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21,CHEMBL391942,1
CCC1(CC(O)(Cc2cc3ccncc3[nH]2)C(F)(F)F)CCCc2ccccc21,CHEMBL391943,1
CCC1(CC(O)(Cc2cc(Cl)nc3ccccc23)C(F)(F)F)CCCc2ccccc21,CHEMBL236853,1
OC(Cc1ccnc2ccccc12)(CC1(C2CCCC2)CCCc2ccccc21)C(F)(F)F,CHEMBL236855,0
CCC1(CC(O)(CNc2cccc3ncccc23)C(F)(F)F)CCCc2ccccc21,CHEMBL393920,1
CCC1(CC(O)(CNc2cccc3nc(C)ccc23)C(F)(F)F)CCCc2ccccc21,CHEMBL238147,1
CC1(CC(O)(CNc2cccc3cnccc23)C(F)(F)F)CCCc2ccccc21,CHEMBL393349,1
Cc1ccc2c(NCC(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cccc2n1,CHEMBL238360,1
CC1(CC(O)(CNc2cccc3ncccc23)C(F)(F)F)CCCc2ccccc21,CHEMBL393551,1
CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CHEMBL1473,1
Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCCC3)c2c1,CHEMBL239957,0
Cc1cc(-c2cc(F)c(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL429842,1
Cc1cc(-c2cc(F)cc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL403274,1
Cc1cc(-c2cc(Cl)cc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL438885,1
Cc1cc(-c2ccc(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL257152,1
Cc1cc(-c2ccc(Cl)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL404879,1
COc1ccc(-c2cc(C)c3c(c2Cl)C(C)CC(C)(C)N3)c2[nH]ccc12,CHEMBL404640,1
Cc1cc2cccc(-c3cc(C)c4c(c3Cl)C(C)CC(C)(C)N4)c2[nH]1,CHEMBL443847,1
Cc1cc(-c2cccc3ccn(C)c23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL427899,1
Cc1cc(-c2cc3ccccc3[nH]2)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL436848,1
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL258191,1
Cc1cc(-c2cccc3[nH]ccc23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL258193,1
Cc1cc(-c2c[nH]c3ccccc23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL404496,1
Cc1cc(-c2ccc3cc[nH]c3c2)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL402362,1
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1551,0
CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl,CHEMBL455662,1
CC(C)C[C@](CCO)(C[C@H](O)CNC(=O)COCCOCCNC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)NCc1ccccc1,CHEMBL510868,0
CC(C)C[C@]1(CCO)C[C@H](CNC(=O)COCCOCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)ON1Cc1ccccc1,CHEMBL503957,1
CC(C)C[C@@H](NC(=O)COCCOCCNC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(N)=O,CHEMBL452456,0
CC1(C(=O)Nc2ccc([N+](=O)[O-])cc2O)CC2c3ccccc3C1c1ccccc12,CHEMBL514185,0
Cc1cnc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)s1,CHEMBL474770,1
Cc1csc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)n1,CHEMBL472800,0
Cc1nc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)sc1C,CHEMBL514455,1
O=C(Nc1nccs1)C1(CCO)CC2c3ccccc3C1c1ccccc12,CHEMBL474771,0
CC1(C(=O)Nc2nccs2)CC2(Br)c3ccccc3C1c1ccccc12,CHEMBL474188,1
CC1(C(=O)Nc2nccs2)CC2(Cl)c3ccccc3C1c1ccccc12,CHEMBL514636,1
CC1(C(=O)Nc2ncc[nH]2)CC2c3ccccc3C1c1ccccc12,CHEMBL474381,0
CC1(C(=O)Nc2nncs2)CC2c3ccccc3C1c1ccccc12,CHEMBL515738,1
C[C@@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12,CHEMBL514646,1
C[C@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12,CHEMBL474576,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl,CHEMBL517440,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1F,CHEMBL462282,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1S(C)(=O)=O,CHEMBL512127,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl,CHEMBL461012,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F,CHEMBL467633,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1S(C)(=O)=O,CHEMBL516033,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(Cl)c1,CHEMBL519947,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(F)c1Cl,CHEMBL520750,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc(Cl)cc1,CHEMBL480800,0
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc(F)cc1Cl,CHEMBL479431,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cc(Cl)cc1Cl,CHEMBL518451,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccnc1Cl,CHEMBL481784,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ncccc1Cl,CHEMBL520276,1
CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc2[nH]ccc2c1,CHEMBL465919,1
Nc1c(C(=O)NCC(O)(CNC(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1,CHEMBL465920,0
CN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F,CHEMBL464907,1
CCCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F,CHEMBL465927,1
Nc1c(C(=O)NCC(O)(CN(CCF)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1,CHEMBL464245,1
Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1,CHEMBL517933,1
CCCC(CC(=O)O)C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](CC(O)C(C)(C)O)C(C)(C)[C@@](C(=O)C(C)CC)(C1=O)C3=O,CHEMBL501713,0
CCCC(CC(=O)O)C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)C(C)CC)(C1=O)C3=O,CHEMBL524715,0
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF,CHEMBL1676,1
CN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1,CHEMBL558664,0
C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1,CHEMBL577945,1
C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)Cc1ccc(F)cc1,CHEMBL569100,1
C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCCCC1,CHEMBL572212,1
C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)cc1,CHEMBL567027,1
Cc1ccsc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C,CHEMBL567028,1
CC(C)C[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C,CHEMBL567237,1
Cc1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1,CHEMBL572329,1
C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)s1,CHEMBL572330,1
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2[C@@H](O)c1csc2ccccc12,CHEMBL572356,1
C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1nccs1,CHEMBL569290,1
C=CC[C@H](O)C1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C,CHEMBL583629,1
C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccs1,CHEMBL584258,1
CO[C@](C)(c1cccs1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C,CHEMBL566818,0
CC1(C)C(=O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O,CHEMBL1087512,0
CC1(C)[C@H](O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O,CHEMBL1076438,0
Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1,CHEMBL1093774,0
COc1cccc(-c2ccccc2CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)c1,CHEMBL1089743,0
CCn1ncc2c(Cl)c(C(=O)NCc3ccc(C)cc3C)cnc21,CHEMBL1093602,0
CCc1nn(C)c2ncc(C(=O)NCC3Cc4ccccc4C3)c(Cl)c12,CHEMBL1089350,0
OC(c1ccnc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F,CHEMBL1094209,1
N#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F,CHEMBL1096467,1
Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F,CHEMBL1094514,1
CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,CHEMBL1083487,1
CCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,CHEMBL1086115,1
CCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,CHEMBL1086116,1
CC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,CHEMBL1086260,1
CCCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,CHEMBL1086261,0
O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,CHEMBL1086484,1
CC(C)S(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,CHEMBL1083709,1
O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1,CHEMBL1085958,1
COc1cccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c1,CHEMBL1084013,1
O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1,CHEMBL1084014,1
O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccsc1,CHEMBL1082780,1
Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1,CHEMBL1163598,0
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1,CHEMBL1209109,0
CN(Cc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F,CHEMBL1209170,0
CN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F,CHEMBL1209173,0
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F,CHEMBL1253818,0
Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F,CHEMBL1254079,0
COc1ccc(-c2cncnc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F,CHEMBL1254174,0
CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cccnc2)ccc1O,CHEMBL1254344,0
CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cncnc2)ccc1O,CHEMBL1254345,0
CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2,CHEMBL1254420,0
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F,CHEMBL1254651,1
C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1254990,0
C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1254991,0
C[C@H](CCC#N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1255075,0
C[C@H](C#N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1255076,0
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F,CHEMBL1255080,1
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,CHEMBL1256102,0
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,CHEMBL1256103,0
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,CHEMBL1256104,0
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,CHEMBL1256105,1
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(C(F)(F)F)C(F)(F)F,CHEMBL1257167,0
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F,CHEMBL1257168,0
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)F,CHEMBL1257284,0
CC(C)(CC(O)(CNc1cccc2ncccc12)C(F)(F)F)c1cc(F)ccc1O,CHEMBL1257453,1
COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2nc(C)ccc12)C(F)(F)F,CHEMBL1257454,1
Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cccc2n1,CHEMBL1257572,1
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(C(F)(F)F)C(F)(F)F,CHEMBL1258783,0
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F,CHEMBL1258901,0
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)F,CHEMBL1258902,0
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1,CHEMBL1270910,0
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2C,CHEMBL1644754,1
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2(C)C,CHEMBL1644755,1
C=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21,CHEMBL1644756,1
CC(C)=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21,CHEMBL1644757,1
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2(C)Cc1ccccc1,CHEMBL1644758,0
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1644759,1
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2C,CHEMBL1644760,1
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2(C)C,CHEMBL1644761,1
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2,CHEMBL1644762,0
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2=O,CHEMBL1644763,0
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(C)(C)C2=O,CHEMBL1644764,0
Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@@H](O)[C@H]2C,CHEMBL1644765,1
Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1,CHEMBL1645392,1
COc1ccc(F)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1,CHEMBL1641638,1
C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1649686,0
C[C@H](CCC(=O)N1CCN(Cc2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1649687,0
C[C@H](CCC(=O)N1CCNCC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1649688,0
C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1649689,0
C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1649690,0
CC(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1,CHEMBL1649691,0
C[C@H](CCC(=O)NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1649692,0
Cc1cc(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682418,1
Cc1cc(-c2cccc3cc[nH]c23)c(F)c2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682419,1
Cc1cc(-c2cccc3cc[nH]c23)c(C)c2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682420,1
CCc1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2,CHEMBL1682421,1
Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/O)c2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682422,1
CO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2,CHEMBL1682423,1
CCO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2,CHEMBL1682424,1
Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OC(C)(C)C)c2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682425,1
Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OCc2ccccc2)c2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682426,1
C=Cc1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2,CHEMBL1682427,1
Cc1cc(-c2cccc3cc[nH]c23)c(/C=C/C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682428,1
Cc1cc(-c2cccc3cc[nH]c23)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682429,1
CC(=O)/C=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2,CHEMBL1682430,1
Cc1c(Cl)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682431,1
Cc1c(F)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682432,1
Cc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682433,1
Cc1c2c(cc(-c3cccc4cc[nH]c34)c1C(F)(F)F)[C@H](C)[C@@H](O)C(C)(C)N2,CHEMBL1682434,1
C=Cc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C,CHEMBL1682435,1
C[C@H]1c2c(Cl)c(-c3cccc4cc[nH]c34)cc(F)c2NC(C)(C)[C@@H]1O,CHEMBL1682436,1
C[C@H]1c2cc(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O,CHEMBL1682437,1
C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O,CHEMBL1682438,1
C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(Cl)c2NC(C)(C)[C@@H]1O,CHEMBL1682439,1
C[C@H]1c2c(cc(Cl)c(-c3cccc4cc[nH]c34)c2Cl)NC(C)(C)[C@@H]1O,CHEMBL1682440,1
C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1O,CHEMBL1682441,1
CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC1(C)C,CHEMBL1684230,1
CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C,CHEMBL1684341,1
C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NCc1ccccc1,CHEMBL1684342,1
CC(C)NC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C,CHEMBL1684343,1
C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NC1CCCCC1,CHEMBL1684344,1
C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N1CCCCC1,CHEMBL1684345,1
C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1,CHEMBL1684346,1
C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1,CHEMBL1684347,1
C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N(C)c1ccccc1,CHEMBL1684348,1
COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1Cl,CHEMBL1684349,1
COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5c(Cl)c[nH]c45)c3F)NC2(C)C)cc1Cl,CHEMBL1684350,1
C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1,CHEMBL1684352,1
C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1,CHEMBL1684353,1
C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(Cl)cc1,CHEMBL1684354,1
COC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1,CHEMBL1684355,1
C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(N(C)C)cc1,CHEMBL1684356,1
CC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1,CHEMBL1684357,1
C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1cccc(C#N)c1,CHEMBL1684358,1
CC(=O)c1cccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)c1,CHEMBL1684359,1
Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C)CC(C)(C)N4)cccc12,CHEMBL1762202,1
CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)N1,CHEMBL1762203,1
Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)C)CC(C)(C)N4)cccc12,CHEMBL1762204,1
Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)CO)CC(C)(C)N4)cccc12,CHEMBL1762209,1
CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O,CHEMBL1760023,1
CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O,CHEMBL1762210,1
CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1,CHEMBL1800981,1
CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1,CHEMBL1800982,1
CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21,CHEMBL1800984,1
CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21,CHEMBL1800985,1
CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)cc1,CHEMBL1801004,1
CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1,CHEMBL1801006,1
CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1,CHEMBL1801008,1
CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)c(F)c1,CHEMBL1801009,1
CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)cc1F,CHEMBL1801010,0
CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc(O)cc1,CHEMBL1801011,0
CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1,CHEMBL1801012,1
C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O,CHEMBL1829763,0
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1834533,1
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Oc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1834534,1
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(-c6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1834535,1
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CN6CCOCC6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1834536,1
CSc1cccc(Sc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1,CHEMBL1834537,1
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccc(O)cc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1834538,1
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(SCc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1834540,1
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CSc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1834541,1
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CSc6ccc(O)cc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1834542,1
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CSc6cccc(O)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1834543,1
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CSc6ccc(O)c(Cl)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1834544,1
CCc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1,CHEMBL1911150,1
CCCc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1,CHEMBL1911151,1
CC(C)Oc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1,CHEMBL1911152,1
CN(C)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1,CHEMBL1911154,1
CC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1,CHEMBL1911156,1
CC(C)Oc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F,CHEMBL1911157,1
CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1,CHEMBL1911270,1
CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F,CHEMBL1911272,1
CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1,CHEMBL1911273,1
CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21,CHEMBL1911278,1
CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)c(F)c3)ccc21,CHEMBL1911279,1
CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCC4)c(F)c3)ccc21,CHEMBL1911280,1
CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(Cl)c3)ccc21,CHEMBL1911282,1
CN(C)C(=O)c1cnc(-c2ccc3c(c2)Oc2ccccc2C3C(C)(C)C(=O)Nc2nncs2)nc1,CHEMBL1911285,1
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F,CHEMBL1911542,1
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F,CHEMBL1911543,0
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F,CHEMBL1911544,1
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C)c2[nH]1)C(F)(F)F,CHEMBL1911545,0
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C(F)(F)F)c2[nH]1)C(F)(F)F,CHEMBL1911546,0
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F,CHEMBL1911547,0
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cccc2[nH]1)C(F)(F)F,CHEMBL1911548,1
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C(F)(F)F)cccc2[nH]1)C(F)(F)F,CHEMBL1911549,0
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C#N)cccc2[nH]1)C(F)(F)F,CHEMBL1911644,1
CCc1cccc2[nH]c(CC(O)(CC(C)(C)c3cc(F)ccc3OC)C(F)(F)F)cc12,CHEMBL1911645,0
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(F)ccc2[nH]1)C(F)(F)F,CHEMBL1911646,1
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C)ccc2[nH]1)C(F)(F)F,CHEMBL1911647,1
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C(F)(F)F)ccc2[nH]1)C(F)(F)F,CHEMBL1911648,1
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F,CHEMBL1911649,1
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F,CHEMBL1911650,1
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F,CHEMBL1911651,1
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C)cc2[nH]1)C(F)(F)F,CHEMBL1911652,1
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C(F)(F)F)cc2[nH]1)C(F)(F)F,CHEMBL1911653,0
COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F,CHEMBL1911654,1
CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cccc2c1OCC2,CHEMBL1911655,1
CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2,CHEMBL1911656,1
Cc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccccc4[nH]3)C(F)(F)F)c1)OCC2,CHEMBL1911657,1
CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(Br)cc2c1OCC2,CHEMBL1911658,1
CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(C#N)cc2c1OCC2,CHEMBL1911659,1
CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2,CHEMBL1911660,0
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CSc4nc5ccccc5s4)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1917243,1
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1,CHEMBL1917245,1
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1,CHEMBL1917246,1
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1,CHEMBL1917247,1
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CSc2nc3ccccc3s2)[C@@]2(C)C=CC(=O)C=C12,CHEMBL1917248,1
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2o1,CHEMBL1917253,1
Cc1nc(SCC(=O)[C@@]2(OC(=O)c3ccco3)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C,CHEMBL1917413,1
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1,CHEMBL1917414,1
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nccc2ccccc12,CHEMBL1917415,1
Cc1ccnc(SCC(=O)[C@@]2(OC(=O)c3ccco3)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)n1,CHEMBL1917416,1
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2314997,1
CC1=CC(C)(C)Nc2ccc3c(C(CC=C)Oc4cccc(C=C)c34)c12,CHEMBL267940,1
C[C@]12Cc3cnn(c3C=C1CCC[C@@H]2[C@@H](O)Cc4ccc(F)cc4)c5ccc(F)cc5,CHEMBL82546,1
COc1cccc2OC(C)c3c(ccc4NC(C)(C)C=C(C)c34)c12,CHEMBL141836,1
COc1cccc2OC(Cc3ccccc3)c4c(ccc5NC(C)(C)C=C(C)c45)c12,CHEMBL343135,1
COc1cccc2OC(C3CCCCC3)c4c(ccc5NC(C)(C)C=C(C)c45)c12,CHEMBL141524,1
C[C@]12Cc3cnn(c3C=C1CCC[C@@H]2[C@H](O)c4ccc(F)nc4)c5ccc(F)cc5,CHEMBL364015,1
C[C@]12Cc3cnn(c3C=C1CCC[C@@H]2[C@@H](O)c4ccc(Cl)s4)c5ccc(F)cc5,CHEMBL193404,1
C[C@]12Cc3cnn(c3C=C1CCC[C@@H]2[C@@H](O)c4cc5ccccc5s4)c6ccc(F)cc6,CHEMBL195972,1
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,CHEMBL384467,0
CC1(CC2(c3ccccc3C1c4ccccc24)[N+](=O)[O-])C(=O)Nc5nccs5,CHEMBL516386,0
CC1(CC2c3ccccc3C1(c4ccccc24)[N+](=O)[O-])C(=O)Nc5nccs5,CHEMBL514481,0
CC1(CC2c3ccccc3C1(C#N)c4ccccc24)C(=O)Nc5nccs5,CHEMBL474966,1
C[C@@]1(CC2(C#N)c3ccccc3C1c4ccccc24)C(=O)Nc5nccs5,CHEMBL473802,0
C[C@@](O)(CCc1ccccc1)[C@H]2CCCC3=Cc4c(ncn4C[C@]23C)c5ccc(F)cc5,CHEMBL568868,0
CC12Cn3cnc(c4ccc(F)cc4)c3C=C1CCCC2C(O)c5csc6ccccc56,CHEMBL569543,0
Cc1ccccc1[C@@](C)(O)[C@H]2CCCC3=Cc4c(ncn4C[C@]23C)c5ccc(F)cc5,CHEMBL576472,1
Cc1cccc(c1)[C@@](C)(O)[C@H]2CCCC3=Cc4c(ncn4C[C@]23C)c5ccc(F)cc5,CHEMBL566575,1
CC12Cn3cnc(c4ccc(F)cc4)c3C=C1CCCC2C(O)CC=C,CHEMBL566391,0
CCCC[C@@](C)(O)[C@H]1CCCC2=Cc3c(ncn3C[C@]12C)c4ccc(F)cc4,CHEMBL566387,1
C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)c4ccc(F)cc4)c5ccncc5,CHEMBL566823,0
CC(C)(C(c1ccccc1)c2ccccc2)C(=O)Nc3nccs3,CHEMBL1800979,0
COc1ccc(cc1)C(c2ccccc2)C(C)(C)C(=O)Nc3nccs3,CHEMBL1800980,0
CC(C)([C@@H]1c2ccccc2Oc3cc(O)ccc13)C(=O)Nc4nncs4,CHEMBL1800986,0
CC(C)(C1c2ccccc2Oc3ccccc13)C(=O)Nc4nncs4,CHEMBL1800987,0
CC(=O)c1cc(ccc1O)[C@H](c2ccccc2)C(C)(C)C(=O)Nc3nccs3,CHEMBL1801003,0
CC(C)([C@H](c1ccccc1)c2ccc(O)c(F)c2)C(=O)Nc3nccs3,CHEMBL1801007,0
CC(C)([C@H]1c2ccccc2Oc3nc(ccc13)c4ccccc4)C(=O)Nc5nncs5,CHEMBL1911144,0
Cc1ccccc1c2ccc3[C@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911145,0
Cc1cccc(c1)c2ccc3[C@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911146,0
Cc1ccc(cc1)c2ccc3[C@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911147,1
COc1ccc(cc1)c2ccc3[C@@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911148,0
COc1ccc(cc1)c2ccc3[C@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911149,1
CC(C)([C@@H]1c2ccccc2Oc3nc(ccc13)c4ccc(O)cc4)C(=O)Nc5nncs5,CHEMBL1911153,1
CCS(=O)(=O)c1ccc(cc1)c2ccc3[C@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911155,1
CC(=O)c1ccc(cc1F)c2ccc3[C@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911158,1
CC(C)([C@H]1c2ccccc2Oc3nc(ccc13)c4ccc(cc4)C(=O)O)C(=O)Nc5nncs5,CHEMBL1911159,1
CC(C)([C@H]1c2ccccc2Oc3nc(ccc13)c4ccc(cc4)C(=O)N)C(=O)Nc5nncs5,CHEMBL1911160,0
CNC(=O)c1ccc(cc1)c2ccc3[C@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911268,1
CNC(=O)c1ccc(cc1F)c2ccc3[C@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911269,1
CN(C)C(=O)c1ccc(cc1)c2ccc3[C@@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911271,0
CCN(C)C(=O)c1ccc(cc1Cl)c2ccc3[C@@H](c4ccccc4Oc3n2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911275,1
CC(C)([C@H]1c2ccccc2Oc3nc(ccc13)c4ccc(cc4)C(=O)N5CCCCC5)C(=O)Nc6nncs6,CHEMBL1911276,1
CC(C)([C@H]1c2ccccc2Oc3nc(ccc13)c4ccc(C(=O)N5CCCCC5)c(F)c4)C(=O)Nc6nncs6,CHEMBL1911277,1
CC(C)([C@H]1c2ccccc2Oc3nc(ccc13)c4ccc(C(=O)N5CCC(F)(F)C5)c(F)c4)C(=O)Nc6nncs6,CHEMBL1911281,1
CN(C)C(=O)c1ccc(cc1)c2ccc3C(c4ccccc4Oc3c2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911283,1
CN(C)C(=O)c1ccc(nc1)c2ccc3C(c4ccccc4Oc3c2)C(C)(C)C(=O)Nc5nncs5,CHEMBL1911284,1
CC(C)(C[C@@](O)(Cc1cc2ccc(cc2[nH]1)C#N)C(F)(F)F)c3cc(cc4CCOc34)S(=O)(=O)C,CHEMBL1911664,0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]3(O)[C@H](C)C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]34C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2314754,0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]3[C@H](C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]34C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2314758,0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]4(O)CC[C@H]5[C@@H]6CCC7=CC(=O)CC[C@]7(C)[C@H]6[C@@H](O)C[C@]45C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2314993,0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]4CC[C@H]5[C@@H]6CCC7=CC(=O)CC[C@]7(C)[C@H]6[C@@H](O)C[C@]45C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2314994,0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]4(O)CC[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]45C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2314995,0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]4(O)[C@H](C)C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(Cl)[C@@H](O)C[C@]45C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2314996,0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]4(O)[C@H](C)C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]45C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2314998,0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]4(O)[C@@H](C)C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(Cl)[C@@H](O)C[C@]45C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2314999,0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]4(O)[C@H](C)C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]45C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2315000,0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]4(O)[C@H](C)C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]45C)[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL2315002,0