479 SMILES Strings for Dual specificity protein kinase CLK4
Compound Name
SMILES String
Brc1cc(Br)cc(CNc2ccnc(n2)-c2ccc3OCOc3c2)c1
Brc1cc(Br)cc(CNc2nccc(n2)-c2ccc3OCOc3c2)c1
Brc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cc1Br
Brc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cn1
Brc1ccc(CNc2nccc(n2)-c2ccc3OCOc3c2)cc1Br
Brc1cncc(CNc2ccnc(n2)-c2ccc3OCOc3c2)c1
C(Cc1ccco1)Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1
C(Cc1cnc[nH]1)Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1
C(Nc1cc(ncn1)-c1ccc2OCOc2c1)c1cccnc1
C(Nc1ccnc(n1)-c1ccc2OCOc2c1)c1ccccc1
C(Nc1ccnc(n1)-c1ccc2OCOc2c1)c1ccccn1
C(Nc1ccnc(n1)-c1ccc2OCOc2c1)c1cccnc1
C(Nc1ccnc(n1)-c1ccc2OCOc2c1)c1ccncc1
C(Nc1ccnc(n1)-c1ccc2OCOc2c1)c1cnc2ccccc2c1
C(Nc1ccnc(n1)-c1ccc2OCOc2c1)c1cncnc1
C(Nc1ccnc(n1)-c1ccc2[nH]ncc2c1)c1cccnc1
C(Nc1ccnc(n1)-c1ccc2cn[nH]c2c1)c1cccnc1
C(Nc1ccnc(n1)-c1cccnc1)c1ccccc1
C(Nc1nccc(n1)-c1ccc2OCOc2c1)c1cccnc1
C(Nc1nccc(n1)-c1ccc2[nH]ncc2c1)c1cccnc1
C(Nc1nccc(n1)-c1ccc2cn[nH]c2c1)c1cccnc1
C(Nc1ncnc2cc(ccc12)-c1ccc2OCOc2c1)c1cccs1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCCOc2c1)c1cccnc1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCCOc2c1)c1cccs1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)C1CCCC1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)C1CCCO1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)C1CCCOC1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)C1CCOC1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1cccnc1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1ccco1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1cccs1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1ccoc1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1ncc[nH]1
C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1nccs1
C(Nc1ncnc2ccc(cc12)-c1cccnc1)c1cccs1
C(Nc1ncnc2ccc(cc12)-c1ccco1)c1cccnc1
C(Nc1ncnc2ccc(cc12)-c1ccco1)c1cccs1
C(Nc1ncnc2ccc(cc12)-c1ccco1)c1ccoc1
C(Nc1ncnc2ccc(cc12)-c1ccoc1)c1cccs1
C(Nc1ncncc1-c1ccc2OCOc2c1)c1cccnc1
C(c1ccccc1)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
C1C2CC3CC1CC(C2)(C3)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1 |TLB:0:1:9:6.5.4,0:5:8.1.2:9,4:3:8:6.0.5,THB:4:5:8:2.3.9|
C1CC(CCO1)c1c[nH]c2ncnc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:15.15,wD:18.22,(7.34,-15.64,;7.82,-17.1,;6.8,-18.25,;5.29,-17.94,;4.81,-16.48,;5.83,-15.33,;7.28,-19.71,;6.38,-20.97,;7.3,-22.21,;8.77,-21.73,;10.1,-22.5,;11.43,-21.72,;11.43,-20.18,;10.1,-19.41,;10.09,-17.87,;11.43,-17.1,;11.42,-15.56,;12.75,-14.8,;14.09,-15.57,;14.08,-17.11,;12.75,-17.87,;15.42,-14.8,;16.75,-15.58,;18.08,-14.82,;18.09,-13.28,;16.76,-12.5,;15.42,-13.27,;8.76,-20.18,)|
C1CCC(CC1)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
C1Oc2ccc(Nc3nccc(n3)-c3ccc4OCOc4c3)cc2O1
CC(=C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
CC(=O)N1CCN(C(=O)C1(C)C)c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F
CC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnn2ccc(C3CCOCC3)c12 |r,wU:9.9,wD:12.16,(27.06,-3.5,;25.74,-2.71,;25.76,-1.17,;24.39,-3.45,;23.06,-2.65,;21.72,-3.41,;21.7,-4.95,;23.02,-5.74,;24.37,-5,;20.37,-5.7,;20.37,-7.25,;19.05,-8.02,;17.71,-7.24,;17.7,-5.71,;19.05,-4.92,;16.38,-8.02,;16.38,-9.56,;17.72,-10.32,;17.72,-11.87,;16.39,-12.64,;15.05,-11.87,;13.59,-12.35,;12.68,-11.11,;13.58,-9.86,;13.09,-8.4,;14.13,-7.25,;13.65,-5.8,;12.15,-5.47,;11.12,-6.62,;11.6,-8.09,;15.05,-10.33,)|
CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
CC(C)(C)CNc1ncnc2ccc(cc12)-c1ccc2OCOc2c1
CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cc[nH]n1
CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]n1
CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cnn(CCN2CCOCC2)c1
CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cnsc1
CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1nn[nH]n1
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1 |r|
CC(C)Cc1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1 |r|
CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](CC3)N3CCN(CC3)C(C)=O)c12 |r,wU:15.18,wD:12.11,(14.13,-7.25,;13.09,-8.4,;11.6,-8.09,;13.58,-9.86,;12.68,-11.11,;13.59,-12.35,;15.05,-11.87,;16.39,-12.64,;17.72,-11.87,;17.72,-10.32,;16.38,-9.56,;16.38,-8.02,;17.71,-7.24,;19.05,-8.02,;20.37,-7.25,;20.37,-5.7,;19.05,-4.92,;17.7,-5.71,;21.7,-4.95,;21.72,-3.41,;23.07,-2.65,;24.39,-3.45,;24.37,-5,;23.02,-5.74,;25.74,-2.71,;27.06,-3.5,;25.76,-1.17,;15.05,-10.33,)|
CC(C)c1cnn2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:28.30,wD:25.26,(51.12,-22.52,;52.63,-22.18,;53.65,-23.33,;53.1,-20.71,;52.18,-19.48,;53.09,-18.23,;54.56,-18.7,;55.89,-17.92,;55.89,-16.38,;54.55,-15.61,;54.55,-14.07,;55.88,-13.31,;55.88,-11.77,;54.54,-10.99,;53.2,-11.78,;53.21,-13.32,;54.53,-9.46,;55.87,-8.69,;55.86,-7.15,;54.52,-6.38,;53.18,-7.17,;53.2,-8.71,;57.23,-18.68,;57.24,-20.23,;58.57,-21.01,;59.9,-20.23,;61.23,-21.01,;62.56,-20.24,;62.56,-18.7,;63.9,-17.93,;61.23,-17.93,;59.89,-18.69,;55.9,-21.01,;54.56,-20.24,)|
CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r|
CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@H]3CCCC[C@H]3N)nc12 |r|
CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r|
CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc12 |r|
CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCNC3)nc12 |r|
CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCNC3)nc12 |r|
CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc12 |r|
CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc12 |r|
CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCNC3)nc12 |r|
CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc12 |r|
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r|
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc12 |r|
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc12 |r|
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc12 |r|
CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12
CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12
CC1(CC1)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
CC1N=CC(=N1)c1ccc2occ(-c3cccc(c3)-c3ccncc3)c2n1 |c:2,4|
CCCCCCc1ccc(NC2=N\C(=C/c3ccc(O)c(OC)c3)C(=O)N2)cc1 |t:11|
CCCCCCc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1 |t:11|
CCCCCOc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1 |t:11|
CCCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1 |w:7.7,t:4|
CCCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C |w:7.7,t:4|
CCCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1CCC |w:7.7,t:4|
CCCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1c1ccccc1 |w:7.7,t:4|
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
CCCSC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1 |t:4|
CCCSC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C |t:4|
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1
CCN(Cc1cccs1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
CCN1C(Sc2ccc(OC)cc12)=CC(C)=O |w:13.15|
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
CCN1\C(Sc2ccc(OC)cc12)=C/C(C)=O
CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O
CCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1 |w:6.6,t:3|
CCNCc1ccc(o1)-c1ccc2ncnc(NCC(C)(C)C)c2c1
CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
CCOC(=O)Nc1ccc2ncc(-c3cccnc3)n2n1
CCOC(=O)c1ccc(o1)-c1ccc2ncnc(NCc3ccc(C)o3)c2c1
CCOC(=O)c1ccc(o1)-c1ccc2ncnc(NCc3cccs3)c2c1
CCOC(=O)c1cccc(c1)-c1cnc2ccc(N[C@@H](CC)CO)nn12 |r|
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
CCOc1ccc2c3[nH]c4c(Cl)cccc4c3c(nc2c1)C(O)=O
CCSC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1 |t:3|
CCSC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C |t:3|
CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1 |r|
CC[C@@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(Cl)nn12 |r|
CC[C@@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(N[C@@H](CC)CO)nn12 |r|
CC[C@@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(N[C@H](CC)CO)nn12 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cc(Cl)ccc3N)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3ccc(cc3)C(F)(F)F)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=O)c3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(SC)c3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(\C=N\O)c3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(\C=N\[C@@H](CC)CO)c3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(c3)C(O)=O)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(c3)S(C)(=O)=O)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(N)n3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(n3)S(C)(=O)=O)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(n3)[S+](C)[O-])n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(-c3ccsc3)n2n1 |r|
CC[C@@H](CO)Nc1ccc2ncc(\C=C\c3cccc(c3)C(F)(F)F)n2n1 |r|
CC[C@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(Cl)nn12 |r|
CC[C@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(N[C@@H](CC)CO)nn12 |r|
CC[C@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(N[C@H](CC)CO)nn12 |r|
CC[C@H](CO)Nc1ccc2ncc(-c3cccc(\C=N\[C@H](CC)CO)c3)n2n1 |r|
CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1
CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1
CCc1ccc(cc1-c1cc(C)cc(c1)-c1cnc2cnccn12)C(=O)Nc1cc(F)cc(c1)C(F)(F)F
CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12
CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc12
CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc12 |r|
CN(C)CC(=O)N1CCC(CC1)c1ccc(NC(=O)c2ncc([nH]2)C#N)c(c1)C1=CCCCC1 |t:31|
CN(C)CCCn1cc(cn1)-c1ccc2C(=O)c3c([nH]c4cc(ccc34)-c3cn[nH]c3)-c2c1
CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21 |r,t:10|
CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
CN(C)c1ccc(cc1)C(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)occc3=O)c1
CN(C)c1nccc(n1)-c1cnn2ncccc12
CN(C1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1)c1ccccc1 |t:2|
CN(Cc1ccco1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
CN(Cc1cccs1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
CN(Cc1csc(C)n1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
CN(Cc1nc(C)cs1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
CN(Cc1ncc[nH]1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
CN(Cc1nccs1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
CN(Cc1nnc(C)o1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
CN(Cc1sccc1C)c1ncnc2ccc(cc12)-c1ccc(CO)o1
CN(Cc1sccc1C)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
CN(Cc1sccc1C)c1ncnc2ccc(cc12)-c1ccoc1
CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1
CN1C(N)=NC(=Cc2ccc3OCOc3c2)C1=O |w:6.6,c:3|
CN1C(Nc2ccccc2)=NC(=Cc2ccc3OCOc3c2)C1=O |w:12.13,c:10|
CN1CCC(CC1)c1cccc(c1)-c1coc2ccc(nc12)-c1cnn(C)c1
CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
CN1CCN(CC1)c1cc(ccn1)C(=O)Nc1cc2cc(ccc2cn1)-c1cnn(C)c1
CN1CCN(CC1)c1ccc(NC2=N\C(=C/C3=COc4ccccc4O3)C(=O)N2)cc1 |t:13,17|
CN1CCN(CC1)c1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1 |t:13|
CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O
CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1
CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3N(CCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
CNC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1 |t:2|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
CNc1nc(NCc2ncccn2)c2c(c[nH]c2n1)-c1ccc2ncccc2c1
COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1
COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)|
COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)|
COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c1 |r|
COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |r|
COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
COCC(=O)NC\C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|
COc1c(Cl)cc2c3ccncc3[nH]c2c1NC(=O)c1cccnc1C
COc1c(O)ccc2c1[nH]c1c3C=CC(C)(C)Oc3cc(O)c1c2=O |c:13|
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
COc1cc(\C=C2/N=C(Nc3ccc(cc3)N3CCCCC3)NC2=O)ccc1O |t:7|
COc1cc(\C=C2/N=C(Nc3ccc(cc3)N3CCN(C)CC3)NC2=O)ccc1O |t:7|
COc1cc(\C=C2/N=C(Nc3ccc(cc3)N3CCNCC3)NC2=O)ccc1O |t:7|
COc1cc(\C=C2/N=C(Nc3ccccc3)NC2=O)ccc1O |t:7|
COc1cc(cc(OC)c1OC)-c1ccc2ncnc(NCc3cccs3)c2c1
COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)NC4=CCC(F)C=C4)cc3F)ccnc2cc1OCCCN1CCOCC1 |c:26,t:21|
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
COc1cc2ncnc(N(C)Cc3cccs3)c2cc1-c1ccc2OCOc2c1
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
COc1ccc(CNC(=O)c2cnc3ccc(cn23)-c2ccc3ncccc3c2)cc1
COc1ccc(CNc2ccnc(n2)-c2ccc(OC)cc2)cc1
COc1ccc(CNc2ccnc(n2)-c2cccc(OC)c2)cc1
COc1ccc(CNc2ccnc(n2)-c2cccc(c2)C#N)cc1
COc1ccc(CNc2ccnc(n2)-c2cccnc2)cc1
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
COc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2)cc1 |w:10.10,t:7|
COc1ccc(\C=C2/N=C(Nc3ccccc3)NC2=O)cc1 |t:8|
COc1ccc(\C=C2/N=C(Nc3ccccc3)NC2=O)cc1O |t:8|
COc1ccc(cc1)-c1ccc2ncnc(NCc3cccs3)c2c1
COc1ccc(cc1)-c1ccnc(NCc2ccc(Cl)c(Cl)c2)n1
COc1ccc(cc1)-c1ccnc(NCc2ccc(Cl)cc2)n1
COc1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
COc1ccc(cc1)-c1nccc(NCc2ccc(Cl)c(Cl)c2)n1
COc1ccc(cc1)-c1nccc(NCc2ccc(Cl)cc2)n1
COc1ccc(cc1)-c1nccc(NCc2ccccc2)n1
COc1ccc(cc1)-c1ncccn1
COc1ccc(cc1OC)-c1ccc2ncnc(NCc3cccs3)c2c1
COc1ccc(cc1OC)-c1ccnc(NCc2ccc(Cl)c(Cl)c2)n1
COc1ccc2[nH]c3c(c(C#N)c([nH]c3=O)-c3cccnc3)c2c1
COc1ccc2[nH]c3c(c(cc4cnccc34)C#N)c2c1
COc1ccc2[nH]cc(-c3cc4cnccc4cc3NC(C)=O)c2c1
COc1ccc2c(c1)[nH]c1c(C)nccc21
COc1ccc2c(c1)[nH]c1c2c(CN)cc2cnccc12
COc1ccc2c(c1)[nH]c1c2c(CNC(C)=O)cc2cnccc12
COc1ccc2c(c1)[nH]c1c2c(cc2cncc(OC)c12)C#N
COc1ccc2c(c1)[nH]c1c2c(cc2cnccc12)C#N
COc1ccc2c(c[nH]c2n1)-c1ccncc1
COc1ccc2c(c[nH]c2n1)C(=C\c1cccnc1)\C#N
COc1ccc2c(n1)[nH]c1c2c(cc2cnccc12)C#N
COc1ccc2c3[nH]c4c(Br)cccc4c3c(nc2c1)C(O)=O
COc1ccc2c3[nH]c4c(Cl)cccc4c3c(nc2c1)C(O)=O
COc1ccc2c3[nH]c4c(F)cccc4c3c(nc2c1)C(O)=O
COc1ccc2c3[nH]c4c(I)cccc4c3c(nc2c1)C(O)=O
COc1ccc2ncc(-c3ccc(cc3)C(F)(F)F)n2n1
COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
COc1ccc2ncc(-c3cccc(\C=N\O)c3)n2n1
COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
COc1ccc2ncc(-c3ccnc(N)n3)n2n1
COc1ccc2ncc(-c3ccnc(SC)n3)n2n1
COc1ccc2ncc(-c3ccnc(n3)[S+](C)[O-])n2n1
COc1ccc2ncc(\C=C\c3cccc(c3)C(F)(F)F)n2n1
COc1ccc2sc(cc2c1)C(=O)N(C)Cc1cccc(F)c1
COc1ccc2sc(cc2c1)C(=O)NC(=O)c1cc(Cl)ccc1OC
COc1cccc(\C=C2/N=C(Nc3ccccc3)NC2=O)c1 |t:9|
COc1cccc(c1)-c1ccc2nc(C(O)=O)c3c4cccc(Cl)c4[nH]c3c2c1
COc1cccc(c1)-c1ccc2ncnc(NCc3cc(C)cs3)c2c1
COc1cccc(c1)-c1ccc2ncnc(NCc3cccc(C)c3)c2c1
COc1cccc(c1)-c1ccc2ncnc(NCc3cccc(F)c3)c2c1
COc1cccc(c1)-c1ccc2ncnc(NCc3cccnc3)c2c1
COc1cccc(c1)-c1ccc2ncnc(NCc3cccs3)c2c1
COc1cccc(c1)-c1ccc2ncnc(NCc3ccoc3)c2c1
COc1cccc(c1)-c1ccnc(NCc2ccc(Cl)c(Cl)c2)n1
COc1cccc(c1)-c1ccnc(NCc2ccc(Cl)cc2)n1
COc1cccc(c1)-c1nccc(NCc2ccc(C)cc2)n1
COc1cccc(c1)-c1nccc(NCc2ccc(Cl)c(Cl)c2)n1
COc1cccc(c1)-c1nccc(NCc2ccc(Cl)cc2)n1
COc1cccc(c1)-c1nccc(NCc2ccccc2)n1
COc1cccc(c1)-c1ncccn1
COc1cccc2[nH]c3c(c(cc4cnccc34)C#N)c12
COc1cccc2c1[nH]c1c2c(cc2cnccc12)C#N
COc1cccc2c1[nH]c1c2c(cc2cnccc12)C(N)=O
COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O |c:9|
COc1ccccc1C1=C(Nc2cccc(c2)C#N)C(=O)NC1=O |c:9|
COc1ccccc1CNc1ncncc1-c1ccc2OCOc2c1
CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
CSC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1 |t:2|
CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
CSc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-12.18,1.86,;-10.84,1.09,;-9.51,1.86,;-9.51,3.4,;-8.18,4.17,;-6.84,3.4,;-6.84,1.86,;-5.51,1.08,;-4.18,1.85,;-4.18,3.39,;-2.84,4.16,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.08,;-8.18,1.08,)|
C[C@@H](C1CC1)N1Cc2cc(cc(C)c2C1=O)-c1sc(NC(C)=O)nc1C |r|
C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(cc3c12)-c1ccc2ocnc2c1 |r|
C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r|
C\C(=C1\N=C(Nc2ccccc2)NC1=O)c1ccc2OCOc2c1 |t:3|
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)S(=O)(=O)Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1 |r|
Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
Cc1ccc(C)c(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)c1 |t:8|
Cc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cc1
Cc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cn1
Cc1ccc(CNc2ccnc(n2)-c2cccc(c2)C#N)cc1
Cc1ccc(CNc2ccnc(n2)-c2cccnc2)cc1
Cc1ccc(CNc2ncnc3ccc(cc23)-c2ccc(CO)o2)o1
Cc1ccc(CNc2ncnc3ccc(cc23)-c2ccc(o2)C(O)=O)o1
Cc1ccc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)o1
Cc1ccc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)s1
Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Cc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2)cc1 |w:9.9,t:6|
Cc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)c(C)c1 |t:6|
Cc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1C |t:6|
Cc1ccc(c(c1)[N+]([O-])=O)-n1cc(COc2cccc3cnc(Nc4cccc(Cl)c4)nc23)nn1
Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Cc1cccc(CNc2ncnc3ccc(cc23)-c2ccc3OCCOc3c2)c1
Cc1cccc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)c1
Cc1cccc(CNc2ncnc3ccc(cc23)-c2ccco2)c1
Cc1cccc(c1)-c1ccc2ncnc(NCc3cccs3)c2c1
Cc1ccsc1CNc1ncnc2ccc(cc12)-c1ccc2OCOc2c1
Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Cc1csc(CNc2ncnc3ccc(cc23)-c2c(C)noc2C)c1
Cc1csc(CNc2ncnc3ccc(cc23)-c2ccc3OCCOc3c2)c1
Cc1csc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)c1
Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1 |r|
Cc1nc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)cs1
Cc1nc(NCc2c(F)cccc2F)c2c(c[nH]c2n1)-c1ccnc(N)c1
Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(C)c3)c2c1
Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(F)c3)c2c1
Cc1noc(C)c1-c1ccc2ncnc(NCc3cccnc3)c2c1
Cc1noc(C)c1-c1ccc2ncnc(NCc3cccs3)c2c1
Cc1noc(C)c1-c1nccc(NCc2ccccc2)n1
Cc1occc1CNc1ncnc2ccc(cc12)-c1ccc2OCOc2c1
Clc1cc(Cl)cc(CNc2cc(ncn2)-c2ccc3OCOc3c2)c1
Clc1cc(Cl)cc(CNc2ccnc(n2)-c2ccc3OCOc3c2)c1
Clc1cc(Cl)cc(CNc2nccc(n2)-c2ccc3OCOc3c2)c1
Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3OCOc3c2)c1
Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc1cncs1)n3
Clc1ccc(CNc2cc(ncn2)-c2ccc3OCOc3c2)cc1
Clc1ccc(CNc2cc(ncn2)-c2ccc3OCOc3c2)cc1Cl
Clc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cc1
Clc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cc1Cl
Clc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cn1
Clc1ccc(CNc2ccnc(n2)-c2ccc3[nH]ncc3c2)cc1Cl
Clc1ccc(CNc2ccnc(n2)-c2cccnc2)cc1
Clc1ccc(CNc2ccnc(n2)-c2cccnc2)cc1Cl
Clc1ccc(CNc2nccc(n2)-c2ccc3OCCOc3c2)cc1Cl
Clc1ccc(CNc2nccc(n2)-c2ccc3OCOc3c2)cc1
Clc1ccc(CNc2nccc(n2)-c2ccc3OCOc3c2)cc1Cl
Clc1ccc(CNc2nccc(n2)-c2ccc3[nH]ncc3c2)cc1Cl
Clc1ccc(CNc2nccc(n2)-c2ccc3cn[nH]c3c2)cc1Cl
Clc1ccc(CNc2ncncc2-c2ccc3OCOc3c2)cc1
Clc1ccc(CNc2ncncc2-c2ccc3OCOc3c2)cc1Cl
Clc1ccc(Nc2nccc(n2)-c2ccc3OCOc3c2)cc1
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
Clc1ccc2ncc(-c3cccc(C=O)c3)n2n1
Clc1ccc2ncc(-c3cccnc3)n2n1
Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Clc1cccc(c1)-c1ccc2ncnc(NCc3cccs3)c2c1
Clc1cccc(c1)-c1cnc2ccc(Cl)nn12
Clc1cccc(c1)-c1cnc2ccc(nn12)N1CCC(CC1)N1CCCCC1
Clc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
Clc1cncc(CNc2ccnc(n2)-c2ccc3OCOc3c2)c1
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
Cn1cc(C2=C(C(=O)NC2=O)c2cccc(NCC(O)CO)c2)c2cc(F)ccc12 |t:4|
Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)c2ccccc12 |t:4|
Cn1cc(Cc2ccc3OCOc3c2)nc1N
Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1
Cn1cc(cn1)-c1ccc2occ(-c3ccc(cc3)C(C)(C)C)c2n1
Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3cc[nH]n3)c2n1
Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3ccncc3)c2n1
Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3cn[nH]c3)c2n1
Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)C3CCNCC3)c2n1
Cn1cc(cn1)-c1cccc(c1)-c1coc2ccc(nc12)-c1cnn(C)c1
Cn1cc(cn1)-c1coc2ccc(nc12)-c1cn[nH]c1
Cn1cc(nn1)-c1ccc2occ(-c3ccc(cc3)C(C)(C)C)c2n1
Cn1ccc(n1)-c1ccc2occ(-c3ccc(cc3)C(C)(C)C)c2n1
Cn1ccc2cc(ccc12)-c1ccc2ncnc(NCc3cccs3)c2c1
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
Cn1ncc2ccc(cc12)-c1ccc2ncnc(NCc3cccs3)c2c1
FC(F)(F)c1cc(Br)cc(Nc2nccc(n2)-c2ccc3OCOc3c2)c1
FC(F)(F)c1cc(NC(=O)Nc2ccc3N(c4ccncc4)C(=O)c4cccnc4Oc3c2)ccc1Cl
FC(F)(F)c1ccc(cc1)-c1cnc2ccc(Cl)nn12
FC(F)(F)c1cccc(Nc2nccc(n2)-c2ccc3OCOc3c2)c1
FC(F)(F)c1cccc(\C=C\c2cnc3ccc(Cl)nn23)c1
FC(F)(F)c1cccc(c1)-c1cnc2ccc(Cl)nn12
Fc1c2OCOc2ccc1-c1ccc2ncnc(NCc3cccs3)c2c1
Fc1cc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cc(F)c1F
Fc1cc(CNc2ccnc(n2)-c2ccc3OCOc3c2)ccc1Cl
Fc1cc(F)cc(CNc2ccnc(n2)-c2ccc3OCOc3c2)c1
Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F
Fc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cc1Br
Fc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cc1Cl
Fc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cc1F
Fc1ccc(CNc2ccnc(n2)-c2ccc3OCOc3c2)cn1
Fc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1 |t:6|
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 |(-1.69,6.87,;-1.69,5.33,;-.36,4.56,;-.36,3.02,;-1.69,2.25,;-1.69,.71,;-3.03,-.06,;-3.03,-1.6,;-4.36,-2.37,;-5.75,-1.54,;-7.08,-2.31,;-7.08,-3.85,;-5.75,-4.62,;-4.42,-3.85,;-5.75,-6.16,;-7.08,-6.93,;-8.42,-6.16,;-8.42,-4.62,;-9.75,-3.85,;-8.42,-1.54,;-9.75,-2.31,;-8.42,,;-7.08,.77,;-5.75,,;-4.36,.71,;-3.03,3.02,;-4.36,2.25,;-3.03,4.56,)|
Fc1ccc(\C=C2/N=C(Nc3ccccc3)NC2=O)cc1 |t:7|
Fc1ccc(cc1)N1CCN(CC1)C1=N\C(=C/c2ccc3OCCOc3c2)C(=O)N1 |t:15|
Fc1ccc2[nH]c3c(c(cc4cnccc34)C#N)c2c1
Fc1ccc2ncc(-c3cccc(C=O)c3)n2n1
Fc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Fc1cccc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)c1
Fc1cccc(CNc2ncnc3ccc(cc23)-c2ccco2)c1
Fc1cccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)c1 |t:7|
Fc1cncc(CNc2ccnc(n2)-c2ccc3OCOc3c2)c1
N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
N#C\C(=C/c1cccnc1)c1c[nH]c2ncccc12
N#Cc1cc2ccncc2c2[nH]c3ccccc3c12
N#Cc1cc2cnccc2c2[nH]c3ncccc3c12
N#Cc1cccc(c1)-c1nccc(NCc2ccccc2)n1
N#Cc1cccc(c1)-c1ncccn1
NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1
NC(=O)c1cccc2[nH]c(nc12)-c1ccncc1
NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1 |t:1|
NCCOCCOCCO
NCCOCCOCCOCCOc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2)cc1 |w:21.21,t:18|
NCCOCCOCCOc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2)cc1 |w:18.18,t:15|
NCCOCCOCCOc1ccc(NC2=NC(=Cc3ccccc3)C(=O)N2)cc1 |w:18.18,t:15|
Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
Nc1cccc(c1)-c1cnc2ccc(Cl)nn12
Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1
Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
O=C(N1CCNCC1)c1ccc(\C=C\c2n[nH]c3ccccc23)cc1
O=C(Nc1ccc2[nH]cnc2c1)c1csc(Nc2ccccc2)n1
O=C1N=C(Nc2ccccc2)S\C1=C/c1ccc2OCOc2c1 |t:2|
O=C1NC(=N\C1=C/c1ccc2OCOc2c1)N1CCC(CC1)N1CCCCC1 |c:3|
O=C1NC(=N\C1=C/c1ccc2OCOc2c1)N1CCCC1 |c:3|
O=C1NC(=N\C1=C/c1ccc2OCOc2c1)N1CCCCC1 |c:3|
O=C1NC(=N\C1=C/c1ccc2OCOc2c1)N1CCOCC1 |c:3|
O=C1NC(=S)S\C1=C/c1ccc2ncccc2c1
O=C1NC(=S)S\C1=C/c1ccc2ncsc2c1
O=C1NC(NC2CCNCC2)=N\C1=C/c1ccc2OCOc2c1 |c:11|
O=C1NC(Nc2ccc(Oc3ccccc3)cc2)=N\C1=C/c1ccc2OCOc2c1 |c:19|
O=C1NC(Nc2ccc(cc2)-c2ccccc2)=N\C1=C/c1ccc2OCOc2c1 |c:18|
O=C1NC(Nc2ccc(cc2)N2CCCCC2)=N\C1=C/c1ccc2OCOc2c1 |c:18|
O=C1NC(Nc2ccc(cc2)N2CCNCC2)=N\C1=C/c1ccc2OC=COc2c1 |c:18,28|
O=C1NC(Nc2ccc(cc2)N2CCNCC2)=N\C1=C/c1ccc2OCOc2c1 |c:18|
O=C1NC(Nc2ccccc2)=NC1=Cc1ccc2OCOc2c1 |w:13.15,c:11|
O=C1NC(Nc2ccccc2)=NC1=Cc1ccccc1 |w:13.15,c:11|
O=C1NC(Nc2ccccc2)=NC1Cc1ccc2OCOc2c1 |c:11|
O=C1NC(Nc2ccccc2)=N\C1=C/c1ccc2OCCCOc2c1 |c:11|
O=C1NC(Nc2ccccc2)=N\C1=C/c1ccc2OCCCc2c1 |c:11|
O=C1NC(Nc2ccccc2)=N\C1=C/c1ccc2OCCOc2c1 |c:11|
O=C1NC(Nc2ccccc2)=N\C1=C/c1ccc2OCCc2c1 |c:11|
O=C1NC(Nc2ccccn2)=N\C1=C/c1ccc2OCOc2c1 |c:11|
OC(=O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
OC(=O)c1ccc(o1)-c1ccc2ncnc(NCc3cccs3)c2c1
OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21
OC(=O)c1nc2ccc(I)cc2c2[nH]c3c(Br)cccc3c12
OC(=O)c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
OC(=O)c1nc2ccc(I)cc2c2[nH]c3c(F)cccc3c12
OC(=O)c1nc2ccccc2c2[nH]c3c(Br)cccc3c12
OC(=O)c1nc2ccccc2c2[nH]c3c(Cl)cccc3c12
OC(=O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
OC(=O)c1nc2cccnc2c2[nH]c3c(Br)cccc3c12
OCCN1CCN(CC1)c1ccc2ncc(-c3cccc(Cl)c3)n2n1
OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O
OCc1ccc(o1)-c1ccc2ncnc(NCc3cccs3)c2c1
O\N=C\c1cccc(c1)-c1cnc2ccc(Cl)nn12
Oc1c2cccc3N=Nc(c23)c2ccccc12 |c:7|
Oc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2)cc1 |w:9.9,t:6|
Oc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1F |t:6|
Oc1ccc(\C=C2/N=C(Nc3ccccc3)NC2=O)cc1O |t:7|
Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
[2H]C1([2H])Oc2ccc(\C=C3/N=C(Nc4ccccc4)NC3=O)cc2O1 |t:10|
[H][C@@]12C[C@@H]([C@H](OC)[C@@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |TLB:11:10:9:4.3.2,17:33:9:4.3.2,THB:24:32:9:4.3.2,5:4:9:10.31.33.32,30:31:9:4.3.2|
[H][C@]12C[C@@H](NCCOCCOCCOCCNC(=O)CCC3=[N+]4C(C=C3)=Cc3c(C)cc(C)n3[B-]4(F)F)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r,c:24,26,t:21|
[H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)CCOCCOCCOCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F |r,c:63,65,t:60|
c1cn(cn1)-c1cc(ncn1)-c1cccnc1
c1n[nH]cc1-c1ccc2occ(-c3ccc(cc3)-c3ccccc3)c2n1
c1n[nH]cc1-c1ccc2occ(-c3ccc4ccccc4c3)c2n1
c1n[nH]cc1-c1ccc2occ(-c3ccccc3)c2n1