JNK3/medium.csv

smiles,score
CCOc1nc(NC(=O)Cc2ccccc2)cc(N)c1C#N,0.55
CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1,0.54
COc1ccc2cnc(Nc3ccc(N4CCCC4)cc3)nc2c1C1CCCC1,0.51
Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(N(C)C4CCN(C)CC4)cc3)ncc2Cl)n[nH]1,0.56
COc1ccc(-c2nn3c(NC4CC4)cc(Cl)cc3c2-c2ccnc(NC3CCCC3)n2)cc1,0.66
c1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)cc(Nc2ccc(-c3ccsc3)cc2)n1,0.63
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,0.68
Cc1cc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)no1,0.53
CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c2OC,0.51
CN(C)CCCNC(=O)c1cc2ccc(Nc3nccc(-c4cccnc4)n3)cc2[nH]1,0.55
COc1ccc(Cl)c(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1,0.58
Nc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1,0.69
CN1CCN(c2ccc(Nc3nccc(Nc4ccc5cn[nH]c5c4)n3)cc2)CC1,0.53
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCCC1,0.66
CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1,0.6
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCOP(N)(=O)N(CCCl)CCCl,0.54
CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccc(F)cc5)nn5ccccc45)n3)C2)cc1,0.57
CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)C5)cccc43)n2)CC1,0.53
c1ccc(-c2nn3c(NC4CCCC4)cccc3c2-c2ccnc(NC3CCCC3)n2)cc1,0.67
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCCOC)nc2N1C1CCCC1,0.57
FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-n3ccnc3)ccc12,0.51
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C5COC5)CC4)cc3)n2)cc1,0.64
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)CCN(C)C)CC4)cc3)n2)n1C(C)C,0.6
CCS(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12,0.53
O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12,0.69
CC(C)n1c(=O)c(-c2c(F)cc(NS(=O)(=O)Cc3ccc(F)cc3)cc2F)cc2cnc(N[C@H]3CC[C@H](N(C)C)CC3)nc21,0.51
O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1Cc1ccccc1,0.53
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OCCO)nc2N1C(C)C,0.54
Nc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c(F)c1,0.54
O=S(=O)(c1ccccc1)c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1,0.58
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCBr,0.51
COc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1,0.68
CCN(CC)C(=O)CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)C1=O,0.6
Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.72
O=C(/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)NCCCN1CCOCC1,0.53
CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1,0.65
N#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCCC2,0.75
Fc1ccc(-c2nc(C3CCNCC3)oc2-c2ccnc(Nc3ccncn3)n2)cc1,0.53
C=CC(=O)NCC(=O)N1CCC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1,0.62
c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1,0.65
C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(S(C)(=O)=O)C(C)C5)cc4)nc32)c1,0.54
O=C(c1ccc(Nc2nccc(-c3ccc(CO)s3)n2)cc1)N1CCC(N2CCCC2)CC1,0.51
CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,0.63
COc1cc(NC(=O)N[C@H]2CC[C@H](C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1,0.51
CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1,0.73
CN(C)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,0.63
COc1nc(N2CCNC(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1,0.53
COc1cc(F)c(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n2)c(F)c1,0.52
CN(C)CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(F)c3)n2)cc1,0.53
O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCN(CCO)CC1,0.62
CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](CC)C(=O)N2C,0.69
CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1,0.51
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ncccc4C)cc32)c1C,0.58
CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5oc(=O)[nH]c5c4)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1,0.53
CN(C)CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,0.69
CC(=O)c1ccc(Nc2nccc(-c3cccnc3)n2)cc1,0.69
O=C1c2cc(-c3ccnc(NC4CC5(COC5)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1,0.54
COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1Cl,0.52
CCn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,0.68
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)CC1,0.71
Fc1ccc(-c2nc3c(NC4CCCC4)cc(Cl)cn3c2-c2ccnc(NC3CCCC3)n2)cc1,0.72
CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)cc2)CC1,0.54
CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ncc3ccccc3n2)CC1,0.53
Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCC(C)(C)O)nc21,0.56
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,0.64
Clc1ccnc(Nc2ccc(Oc3ncccc3-c3ccncc3)cc2)c1,0.53
c1cc(-c2c[nH]nc2C2CCCOC2)nc(NC2CCCC2)n1,0.58
COc1cc2c(Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)ncnc2cc1OCCCN1CCOCC1,0.54
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN,0.6
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCN(C5CC5)CC4)CC3)n2)CC1,0.61
O=C(CNc1cccc(F)c1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1,0.55
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1,0.64
O=C(Nc1cccc(CN2CCOCC2)c1)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1,0.64
CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12,0.73
C[C@H](Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)c1ccccc1,0.56
Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1,0.57
Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(OC4CCN(C)CC4)cc3)ncc2Cl)nn1C,0.59
CC(=O)Nc1nc2ccc(-c3ccnc(Nc4ccccc4)n3)cc2s1,0.63
N#Cc1cc(-c2ccnc(Nc3cnc(C4CCNCC4)cn3)c2)ccc1OC1CCOCC1,0.52
O=C(CNCc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1,0.53
Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cnc(C(C)(C)C)nc3)n2)cn1,0.54
Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1,0.58
CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.53
Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CCNCC3)n2)cc1,0.69
CC(C)(C)c1ccc(-c2ccnc(Nc3ccc4c(c3)OCCO4)c2)cc1,0.6
O[C@H]1CC[C@H](Nc2cc(-c3nc4ccccc4nc3-c3ccc(F)cc3)ccn2)CC1,0.59
N#Cc1ccc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1,0.57
CN(CCOc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)c1ccccn1,0.51
CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ncc(F)cc12,0.53
CC1CCN(c2ccc(Nc3nccc(-c4ccccn4)n3)cc2)CC1,0.54
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,0.68
COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/O)CC2,0.56
Cc1ncc(-c2ccnc(Nc3ccc(F)cc3)n2)n1C(C)C,0.55
C=CC(=O)NCc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1,0.69
N#Cc1cccc(-c2nc3c(NC4CCCC4)cccn3c2-c2ccnc(NC3CCCC3)n2)c1,0.63
CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(CN)cc5)c4n3)cc2)CC1,0.52
Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12,0.53
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2,0.59
COc1cc(Nc2nccc(-c3ccc4cc[nH]c4c3)n2)cc(OC)c1OC,0.54
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCN(C5CCC5)CC4)CC3)n2)CC1,0.62
Cc1cnc(Nc2cccc3c2OCCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.62
Cn1nnnc1Nc1nccc(-c2ccc3c(c2)C(=O)N(C(CO)c2cccc(Cl)c2)C3)n1,0.54
CCOC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1,0.66
O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(F)CC1,0.6
COc1cc(Nc2nccc(-c3cccnc3)n2)cc(OC)c1OC,0.59
CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,0.55
CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OCCO)nc2N1C(C)C,0.51
CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5cnccc45)ncn3)cc2)CC1,0.57
Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1,0.52
OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1,0.52
CC(C)Nc1cc(-c2nc3cc(Cl)c(Cl)cc3nc2-c2ccc(F)cc2)ccn1,0.57
CCOc1nc(NC(=O)Cc2cc(Br)ccc2Br)cc(N)c1C#N,0.51
CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@H]5CCCN(C(=O)CO)C5)c4n3)cc2)CC1,0.64
COC(=O)CNC(=O)c1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cc1,0.53
CNS(=O)(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1,0.56
C#Cc1cccc(Nc2ncnc3cc(OC4CCN(C)CC4)c(NC(=O)/C=C/CN(C)C)cc23)c1,0.51
Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1N1CCC2(CCNC2=O)CC1,0.51
CN(C)CCOCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,0.57
COc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cc1,0.53
C[C@H](Nc1cc(Nc2nccc(-c3cccc(F)c3)n2)ccn1)c1ccccc1,0.58
CS(=O)(=O)N1CCC(n2c(=O)c(Oc3ccc(F)cc3F)cc3cnc(NC4CCOCC4)nc32)CC1,0.7
Nc1ccn2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCC4)n3)c2c1,0.7
COC(=O)c1sccc1NC(=O)Cc1cccs1,0.69
Cc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1,0.59
O=C1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CC1,0.71
CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnsc3)C2)n1,0.69
Cc1cccn2nc(-c3ccccc3)c(-c3ccnc(N[C@H]4CCN(C(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)C4)n3)c12,0.54
COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(ccn3C)c2)n1,0.51
Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12,0.64
COc1cc(C#N)cc(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)c1,0.58
COc1cc(NCc2ccc(CN(C)C)o2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1,0.51
COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4ccnc(NC5CCOCC5)n4)cc3C2=O)c1,0.56
COc1cc(C(=O)NC2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,0.58
COc1cc(NC(=O)NCc2ccccc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)c(OC)c2)n1,0.52
COc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)c(OC)c2)n1,0.57
CN(C)Cc1ccn2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1,0.52
CCN(CC)c1cccc(NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1,0.6
Cc1ccc(-c2cn(-c3ccc(CN4CCOCC4)cc3)nn2)cc1Nc1nccc(-c2cccnc2)n1,0.65
O=C(c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1O,0.51
NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1,0.74
CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0.62
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCNC(=O)CCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N3)nn1,0.58
N#Cc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1,0.57
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)c(OC)c3)ncc2Cl)c1,0.52
NS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1,0.66
O=C(N/N=C/c1ccc(O)c(Br)c1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,0.56
CS(=O)(=O)CCOc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1,0.56
COc1ccc(NC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1,0.57
CCP(=O)(CC)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl,0.53
COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)c(OC)c1OC,0.71