428 SMILES Strings for Serine/threonine-protein kinase PAK 1

Compound Name
SMILES String
CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F
[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|
CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
CSc1nc(N)cc(Oc2ccc(cc2)-c2nnc(Nc3cccc(c3)C(F)(F)F)[nH]2)n1
COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1
Cn1cc(nc1)Nc2c3cc(ccc3nc(n2)N4CCC(CC4)N)Cl
Cc1cc(Nc2nc(nc3ccc(Cl)cc23)N2CCC(N)CC2)n[nH]1
Cc1cc(Nc2nc(nc3ccc(Cl)cc23)C(=O)N2CCNCC2)n[nH]1
Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)C(=O)N1CCNCC1
C[C@H]1CNCCN1C(=O)c1nc(Nc2cc(C)[nH]n2)c2cc(Cl)ccc2n1 |r|
C[C@@H]1CNCCN1C(=O)c1nc(Nc2cc(C)[nH]n2)c2cc(Cl)ccc2n1 |r|
C[C@@H]1CNCCN1C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 |r|
C[C@@H]1CN(CCN1)C(=O)c2nc3ccc(cc3c(n2)Nc4cc([nH]n4)C5CC5)Cl
C[C@H]1CN(CCN1)C(=O)c1nc(Nc2cc(C)[nH]n2)c2cc(Cl)ccc2n1 |r|
C[C@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 |r|
CC[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 |r|
C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 |r|
C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(F)ccc2n1 |r|
C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Br)ccc2n1 |r|
COc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)C(=O)N1CCN[C@H](C)C1 |r|
NC1CCN(CC1)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1
C[C@H]1CNCCN1C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 |r|
Cc1cc(n[nH]1)Nc2c3cc(ccc3nc(n2)C(=O)N4CCN[C@@H](C4)C)Cl
CC1CN(CC(C)N1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1
C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2ccc(Cl)cc2n1 |r|
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1
O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1c[nH]c2ncccc12
c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O
Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
CO[C@H]%10[C@H](O)[C@@H](CO)OC(O[C@H]9[C@H](O)COC(O[C@@H]8[C@@H](C)OC(O[C@@H]1[C@@H](O)[C@H](OS(=O)(=O)[O-])COC1O[C@H]6CC[C@]5(C)C4CCC23C(=O)O[C@@](C)(CCCC(C)C)C2[C@@H](OC(C)=O)C[C@@]3(C)C4=CCC5C6(C)C)[C@H](OC7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]8O)[C@@H]9O)[C@@H]%10O
COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
CCCCCC(=O)c1c(O)cc(OC)c(Cl)c1O
Cc1cc(C)cc(NC(=N)Nc2ccccc2C(F)(F)F)c1
[H][C@@]12CC(=O)N[C@H](C(C)C)C(=O)N[C@]([H])(CSSCC\C=C\1)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(=O)O2 |r,t:20|
CCSCc1ccc2n3C4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
[#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)cc(-[#6]\[#6]=[#6](\[#6])-[#6])c1-[#8]
COCC[n+]1c(C)n(Cc2cnccn2)c2c1C(=O)c1ccccc1C2=O
Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
OC(=O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
O=C(Cc1ccc(cc1)-c1ccccc1)Nc1cc([nH]n1)C1CCC1
CN(C)c1ccc(cc1)C(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)occc3=O)c1
Cn1cc(cn1)-c1cnc2c(cnn2c1)-c1csc(c1)C(=O)N[C@@H]1CCCC[C@@H]1N |r|
FC(F)(F)CNC(=O)c1cc(cs1)-c1cnn2cc(cnc12)-c1ccc(OCCN2CCCCC2)cc1
Cn1cc(cn1)-c1cnc2c(cnn2c1)-c1csc(c1)C(=O)NCC(F)(F)F
Cc1sc(cc1-c1cnn2cc(Cl)cnc12)C(=O)N[C@@H]1[C@H](N)CCCC1(F)F |r|
C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@H]1C)c1cnc(C#N)c(n1)-c1cnn(C)c1 |r|
CNC(=O)c1n[nH]c2cc(ccc12)-c1ccccc1Cl
CNC(=O)c1n[nH]c2cc(ccc12)-c1ccc(cc1Cl)-c1cncc(C)n1
CNC(=O)c1n[nH]c2cc(ccc12)-c1ccc(cc1Cl)-c1cccc(C)n1
Cc1cncc(n1)-c1ccc(c(Cl)c1)-c1ccc2c(n[nH]c2c1)C(=O)NCC1CC1
Cc1cccc(n1)-c1ccc(c(Cl)c1)-c1ccc2c(n[nH]c2c1)C(=O)NCC1CC1
CNC(=O)c1n[nH]c2cc(ccc12)-c1ccc(cc1Cl)-n1cccc(C)c1=O
CNC(=O)c1n[nH]c2cc(ccc12)-c1ccc(cc1Cl)-n1ccccc1=O
Cc1cccn(-c2ccc(c(Cl)c2)-c2ccc3c(n[nH]c3c2)C(=O)NCC2CC2)c1=O
Clc1cc(ccc1-c1ccc2c(n[nH]c2c1)C(=O)NCC1CC1)-n1ccccc1=O
CCn1c2nc(NCCC3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncc(C)n2)c1=O
CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)[nH]nc2C1(C)C)c1ccccc1 |r|
CCNC(=O)c1n[nH]c2cc(ccc12)-c1ccc(cc1Cl)-n1cccc(C)c1=O
Cc1cccn(-c2ccc(c(Cl)c2)-c2ccc3c(n[nH]c3c2)C(=O)NCCO)c1=O
COCCNC(=O)c1n[nH]c2cc(ccc12)-c1ccc(cc1Cl)-n1cccc(C)c1=O
Cc1cccn(-c2ccc(c(Cl)c2)-c2ccc3c(n[nH]c3c2)C(=O)N2CCCC2)c1=O
Cc1cccn(-c2ccc(c(Cl)c2)-c2ccc3c(n[nH]c3c2)C(=O)N2CCOCC2)c1=O
Cc1cccn(-c2ccc(c(Cl)c2)-c2ccc3c(n[nH]c3c2)C(=O)NC2CCOCC2)c1=O
CN1CCC(CC1)NC(=O)c1n[nH]c2cc(ccc12)-c1ccc(cc1Cl)-n1cccc(C)c1=O
Cc1cccn(-c2ccc(c(Cl)c2)-c2ccc3c(n[nH]c3c2)C(=O)NCC2CCOCC2)c1=O
CN1CCC(CNC(=O)c2n[nH]c3cc(ccc23)-c2ccc(cc2Cl)-n2cccc(C)c2=O)CC1
Cc1cccn(-c2ccc(c(Cl)c2)-c2ccc3c(n[nH]c3c2)C(=O)Nc2ccncc2)c1=O
Cc1cccn(-c2ccc(c(Cl)c2)-c2ccc3c(n[nH]c3c2)C(=O)NCc2ccncc2)c1=O
Cc1cccn(-c2ccc(c(Cl)c2)-c2ccc3c(n[nH]c3c2)C(=O)NCCc2ccncc2)c1=O
Cc1cccn(-c2ccc(c(Cl)c2)-c2ccc3c(n[nH]c3c2)C(=O)NCc2ccccc2)c1=O
CN(C)c1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc23)cc1
[O-][N+](=O)c1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc23)cc1
COc1cc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc23)cc(OC)c1OC
COc1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc23)cc1OC
COc1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc23)cc1
Cc1cc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc23)cc(C)c1O
COc1cc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc23)ccc1O
Oc1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc23)cc1O
Oc1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc23)cc1
O=C(CCN1CCCCC1)Nc1ccc2NC(=O)\C(=C\c3cnc4ccccn34)c2c1
O=C(CCN1CCCCC1)Nc1ccc2NC(=O)\C(=C\c3ccc4[nH]ncc4c3)c2c1
O=C(CCN1CCCCC1)Nc1ccc2NC(=O)\C(=C\c3c[nH]c4ccccc34)c2c1
O=C(CCN1CCCCC1)Nc1ccc2NC(=O)\C(=C\c3ccc4ccccc4c3)c2c1
Fc1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCCCC4)cc23)cc1Cl
Oc1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCCCC4)cc23)cc1
O=C(CCN1CCCCC1)Nc1ccc2NC(=O)\C(=C\c3ccco3)c2c1
O=C(Nc1ccc2NC(=O)\C(=C\c3ccc4[nH]ncc4c3)c2c1)N1CCOCC1
Oc1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)N4CCOCC4)cc23)cc1
COc1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)N4CCOCC4)cc23)cc1
CN(C)c1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)N4CCOCC4)cc23)cc1
Fc1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)N4CCOCC4)cc23)cc1Cl
Fc1ccc(\C=C2\C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc23)cc1Cl
O=C(CCN1CCOCC1)Nc1ccc2NC(=O)\C(=C\c3n[nH]c4ccccc34)c2c1
O=C(CCN1CCOCC1)Nc1ccc2NC(=O)\C(=C\c3c[nH]c4ccccc34)c2c1
O=C(CCN1CCOCC1)Nc1ccc2NC(=O)\C(=C\c3ccc4[nH]ncc4c3)c2c1
CCN1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C=C(C1=O)c5ccc(cc5Cl)c6cncs6
Cc1ccc(cc1)C(=O)N1CCC(CC1)Nc1ncnc2[nH]ncc12
Cc1ccccc1C(=O)N1CCC(CC1)Nc1ncnc2[nH]ncc12
Cc1cc(C)c(C(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)c(C)c1
Fc1ccc(cc1)C(=O)N1CCC(CC1)Nc1ncnc2[nH]ncc12
Clc1ccc(cc1)C(=O)N1CCC(CC1)Nc1ncnc2[nH]ncc12
Clc1ccccc1C(=O)N1CCC(CC1)Nc1ncnc2[nH]ncc12
Brc1ccc(cc1)C(=O)N1CCC(CC1)Nc1ncnc2[nH]ncc12
FC(F)(F)c1ccc(cc1)C(=O)N1CCC(CC1)Nc1ncnc2[nH]ncc12
FC(F)(F)c1cccc(c1)C(=O)N1CCC(CC1)Nc1ncnc2[nH]ncc12
Clc1cccc(C(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)c1Cl
Cc1ccc(NC(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)cc1
Cc1cccc(C)c1NC(=O)N1CCC(CC1)Nc1ncnc2[nH]ncc12
COc1ccc(NC(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)cc1
Clc1cccc(NC(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)c1
Clc1ccccc1NC(=O)N1CCC(CC1)Nc1ncnc2[nH]ncc12
Brc1ccc(NC(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)cc1
FC(F)(F)c1ccc(NC(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)cc1
Fc1ccc(NC(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)c(F)c1
Clc1ccc(NC(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)cc1Cl
Clc1ccc(NC(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)c(Cl)c1
FC(F)(F)c1cc(NC(=O)N2CCC(CC2)Nc2ncnc3[nH]ncc23)cc(c1)C(F)(F)F
O=C(Nc1cccc2ccccc12)N1CCC(CC1)Nc1ncnc2[nH]ncc12
Cc1ccc(NC(=S)N2CCC(CC2)Nc2ncnc3[nH]ncc23)cc1
Cc1cccc(C)c1NC(=S)N1CCC(CC1)Nc1ncnc2[nH]ncc12
COc1ccc(NC(=S)N2CCC(CC2)Nc2ncnc3[nH]ncc23)cc1
Clc1ccccc1NC(=S)N1CCC(CC1)Nc1ncnc2[nH]ncc12
Clc1cccc(NC(=S)N2CCC(CC2)Nc2ncnc3[nH]ncc23)c1
FC(F)(F)c1cc(NC(=S)N2CCC(CC2)Nc2ncnc3[nH]ncc23)cc(c1)C(F)(F)F
S=C(Nc1cccc2ccccc12)N1CCC(CC1)Nc1ncnc2[nH]ncc12
Cc1ccc(cc1)C(=O)NC1CCN(CC1)c1ncnc2[nH]ncc12
Cc1ccccc1C(=O)NC1CCN(CC1)c1ncnc2[nH]ncc12
Cc1cc(C)c(C(=O)NC2CCN(CC2)c2ncnc3[nH]ncc23)c(C)c1
COc1ccc(cc1)C(=O)NC1CCN(CC1)c1ncnc2[nH]ncc12
Fc1ccc(cc1)C(=O)NC1CCN(CC1)c1ncnc2[nH]ncc12
Brc1ccc(cc1)C(=O)NC1CCN(CC1)c1ncnc2[nH]ncc12
FC(F)(F)c1ccc(cc1)C(=O)NC1CCN(CC1)c1ncnc2[nH]ncc12
FC(F)(F)c1cccc(c1)C(=O)NC1CCN(CC1)c1ncnc2[nH]ncc12
Clc1ccccc1C(=O)NC1CCN(CC1)c1ncnc2[nH]ncc12
Clc1cccc(C(=O)NC2CCN(CC2)c2ncnc3[nH]ncc23)c1Cl
Cc1ccc(NC(=O)NC2CCN(CC2)c2ncnc3[nH]ncc23)cc1
Cc1cccc(C)c1NC(=O)NC1CCN(CC1)c1ncnc2[nH]ncc12
COc1ccc(NC(=O)NC2CCN(CC2)c2ncnc3[nH]ncc23)cc1
Brc1ccc(NC(=O)NC2CCN(CC2)c2ncnc3[nH]ncc23)cc1
FC(F)(F)c1ccc(NC(=O)NC2CCN(CC2)c2ncnc3[nH]ncc23)cc1
Clc1cccc(NC(=O)NC2CCN(CC2)c2ncnc3[nH]ncc23)c1
Clc1ccccc1NC(=O)NC1CCN(CC1)c1ncnc2[nH]ncc12
Clc1ccc(NC(=O)NC2CCN(CC2)c2ncnc3[nH]ncc23)cc1Cl
Fc1ccc(NC(=O)NC2CCN(CC2)c2ncnc3[nH]ncc23)c(F)c1
FC(F)(F)c1cc(NC(=O)NC2CCN(CC2)c2ncnc3[nH]ncc23)cc(c1)C(F)(F)F
O=C(NC1CCN(CC1)c1ncnc2[nH]ncc12)Nc1cccc2ccccc12
Cc1n[nH]c2ccc(cc12)-c1cc(N[C@@H](CO)c2ccccc2)cnc1Cl |r|
CN(C)C(=O)c1ccc(Nc2ncc(c(N[C@@H]3CC[C@H](N)CC3)n2)C(F)(F)F)cc1 |r,wU:16.15,19.19,(85.12,-20.14,;83.79,-20.91,;83.79,-22.45,;82.45,-20.15,;82.45,-18.61,;81.12,-20.92,;81.12,-22.46,;79.79,-23.23,;78.46,-22.46,;77.13,-23.24,;75.79,-22.47,;74.46,-23.24,;73.12,-22.47,;73.12,-20.92,;74.45,-20.15,;74.45,-18.61,;75.78,-17.84,;77.11,-18.61,;78.44,-17.84,;78.44,-16.3,;79.78,-15.53,;77.11,-15.53,;75.77,-16.3,;75.79,-20.92,;71.79,-20.15,;71.79,-18.61,;70.46,-20.93,;70.45,-19.38,;78.45,-20.93,;79.78,-20.15,)|
Cn1ccc2cc(Nc3ncc(c(N[C@@H]4CC[C@H](N)CC4)n3)C(F)(F)F)ccc2c1=O |r,wU:14.13,17.17,(14.79,-47.72,;13.46,-48.49,;13.46,-50.03,;12.13,-50.8,;10.79,-50.04,;9.46,-50.81,;8.13,-50.04,;6.8,-50.81,;5.46,-50.05,;4.13,-50.82,;2.79,-50.05,;2.79,-48.5,;4.12,-47.73,;4.12,-46.19,;5.45,-45.42,;6.78,-46.19,;8.11,-45.42,;8.11,-43.88,;9.45,-43.11,;6.78,-43.11,;5.44,-43.88,;5.46,-48.5,;1.46,-47.73,;1.46,-46.19,;.13,-48.5,;.12,-46.96,;8.12,-48.51,;9.45,-47.73,;10.79,-48.5,;12.12,-47.72,;12.12,-46.18,)|
CCC(=O)c1n[nH]c2ccc(cc12)-c1ccccc1Cl
CNc1ncc2cc(-c3ccc(cc3Cl)-c3ncccc3F)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |r,wU:29.31,wD:26.27,(3.85,-1.33,;3.08,,;1.54,,;.77,-1.33,;-.77,-1.33,;-1.54,,;-3.08,,;-3.85,1.33,;-5.39,1.33,;-6.16,2.67,;-7.7,2.67,;-8.47,1.33,;-7.7,,;-6.16,,;-5.39,-1.33,;-10.01,1.33,;-10.78,2.67,;-12.32,2.67,;-13.09,1.33,;-12.32,,;-10.78,,;-10.01,-1.33,;-3.08,2.67,;-3.85,4,;-1.54,2.67,;-.77,4,;.77,4,;1.54,2.67,;3.08,2.67,;3.85,4,;5.39,4,;3.08,5.33,;1.54,5.33,;-.77,1.33,;.77,1.33,)|
CC(C)NC(=O)N1CC[C@H](C1)NC1=Nc2cc(F)ccc2N(CC(F)F)c2ccc(Cl)cc12 |r,t:13|
CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCCCCNC(=O)N4CC[C@@H](C4)NC4=Nc5cc(F)ccc5N(CC(F)F)c5ccc(Cl)cc45)c3C2=O)C1=O |r,t:34|
O=C(CCCCCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(NC3CC3)nc21)NO
Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
CCN1c2c(cnc(n2)Nc3ccc(c(c3)F)N4CCNCC4)C=C(C1=O)c5ccc(cc5Cl)Cl
Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)N[C@H](CN(C)C)c5ccccc5)(C)C
CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C)Nc3ccccc3C(=O)O)N4CCOCC4
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2Cl)cc1Cl
NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc12
Cc1n[nH]c2ccc(cc12)-c1cc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cnc1-c1ccoc1 |r|
O=C(Cc1ccccc1)Nc1cccc(c1)-c1nc2sccn2c1-c1ccnc(Nc2cccc(c2)N2CCOCC2)n1
C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)N(C)C(=O)c9ccccc9)OC
CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl
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|
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5ccccc5
CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3/C=C/c4ccccn4
Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
COc1ccc(cc1)COc2ccc(cc2OC)Cc3cnc(nc3N)N
C=CC(=O)Nc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(c(c4)Cl)F
CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12
COc1ccc(c(c1C(=O)c2cnc(nc2N)NC3CCN(CC3)S(=O)(=O)C)F)F
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C
CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1 |r|
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)S(=O)(=O)Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1 |r|
CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O
COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C
Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO
CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1
C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21 |r,t:10|
CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)C
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1
c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H](CC#N)C4CCCC4
Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4
CN(C)C/C=C/C(=O)Nc1cc2c(cc1O[C@H]3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F
c1cc(c(c(c1)Cl)C2=C3C=CC(=NN3C=NC2=O)Sc4ccc(cc4F)F)Cl
Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)c2ccccc12 |t:4|
CCN(CCCOc1ccc2c(c1)ncnc2Nc3cc(n[nH]3)CC(=O)Nc4cccc(c4)F)CCO
C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O
CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br
CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
O=C(N1CCNCC1)c1ccc(\C=C\c2n[nH]c3ccccc23)cc1
CN(C)CC(=O)N1CCC(CC1)c1ccc(NC(=O)c2ncc([nH]2)C#N)c(c1)C1=CCCCC1 |t:31|
COc1c(Cl)cc2c3ccncc3[nH]c2c1NC(=O)c1cccnc1C
COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)NC4=CCC(F)C=C4)cc3F)ccnc2cc1OCCCN1CCOCC1 |c:26,t:21|
CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3N(CCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12
Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
CC(C)(C)c1cnc(o1)CSc2cnc(s2)NC(=O)C3CCNCC3
Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F
COc1ccc(cc1)-c1ocnc1C(=O)NCc1ccncc1
Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc1cncs1)n3
C1CCC(C1)Nc1ncnc2nc[nH]c12
CCCCCSc1ncnc2nc[nH]c12
C1CCC(CC1)Nc1ncc2[nH]cnc2n1
CC1CC(CC(C)(C)C1)Nc1ncnc2nc[nH]c12 |w:3.9|
C1CN(CCO1)c1ncnc2nc[nH]c12
CC(Sc1ncnc2nc[nH]c12)c1ccccc1Cl
COCC(=O)NC\C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1
CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(cc3)-c3ccncc3)n2)c(=O)c1=O
FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3ncnc4n[nH]cc34)cc2)ccc1Cl
COCCN(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(n[nH]2)C2CC2)n1
CC(CO)N(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(n[nH]2)C2CC2)n1
C[C@H](Nc1nccc(Nc2cc(n[nH]2)C2CCC2)n1)c1ccc2[nH]ccc2c1 |r|
C[C@H](Nc1nccc(Nc2cc(n[nH]2)C2CC2(F)F)n1)c1ccc2nc[nH]c2c1 |r|
COc1cc(Nc2ncc(Cl)c(n2)-c2cccc(c2)C(O)=O)ccc1N1CCN(C)CC1
CCOC(=O)c1cccc(c1)-c1nc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)ncc1Cl
COc1cc(Nc2ncc(Cl)c(n2)-c2cccc(c2)C(=O)NCC#N)ccc1N1CCN(C)CC1
COc1cc(Nc2ncc(Cl)c(n2)-c2cccc(c2)C(C)(C)C#N)ccc1N1CCN(C)CC1
COc1cc(cc(c1)-c1nc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)ncc1Cl)C#N
COc1cc(Nc2ncc(Cl)c(n2)-c2cc(Cl)cc(c2)C#N)ccc1N1CCN(C)CC1
COc1cc(Nc2ncc(Cl)c(n2)-c2cc(Cl)cc(CC#N)c2)ccc1N1CCN(C)CC1
COc1cc(Nc2ncc(Cl)c(n2)-c2cc(F)cc(CC#N)c2)ccc1N1CCN(C)CC1
COc1cc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)ccc1N1CCN(C)CC1
COc1cc(Nc2ncc(Br)c(n2)-c2cccc(CC#N)c2)ccc1N1CCN(C)[C@H](C)C1 |r|
COc1cc(Nc2ncc(Br)c(n2)-c2cccc(CC#N)c2)ccc1N1CCN(C)[C@@H](C)C1 |r|
COc1cc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)ccc1N1CCN(C)C(C)C1
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)cc1-c1ncc(C)o1
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)cc1-c1ncco1
CCN(CC)C(=O)c1cc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)ccc1N1CCN(C)CC1
CNC(=O)c1cc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)ccc1N1CCN(C)CC1
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)cc1C#N
CCOC(=O)c1cc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)ccc1N1CCN(C)CC1
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)cc1C(O)=O
COCCOc1cc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)ccc1N1CCN(C)CC1
CCOc1cc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)ccc1N1CCN(C)CC1
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)cc1O
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)cc1F
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)cc1-c1nnc(C)o1
COc1cc(Nc2ncc(Cl)c(n2)-c2cccc(NC(C)=O)c2)ccc1N1CCN(C)CC1
COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC(C)(C)O
CC(C)(O)C#Cc1ccc2cnn(-c3ccnc(N)n3)c2c1
CC(C)(O)C#Cc1ccc2cnn(-c3cc(N)ncn3)c2c1
CCNc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)O
Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(O)c1ncccn1
Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#C[C@@](C)(O)c1nccs1 |r|
Cc1cc(no1)[C@](C)(O)C#Cc1ccc2nc(C)n(-c3ncnc(N)n3)c2c1 |r|
Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#C[C@@]1(O)C[C@@H]2CC[C@H]1C2 |r|
Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC1(O)CCCCC1
Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC1(O)CCCOC1
Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC1(O)COC1
Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(O)CC1CC1
Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(O)CO
Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)CO
COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)O
Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
CCNc1nc2ccc(cc2n1-c1ncnc(N)n1)C#C[C@@](C)(O)c1cc(C)on1 |r|
CNc1nc2ccc(cc2n1-c1ncnc(N)n1)C#C[C@@](C)(O)c1cc(C)on1 |r|
CCn1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)c2c(N)ncnc12
CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)[C@H]2CCN(C)C2=O)n1 |r|
CN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([nH]n2)[C@H]2CCN(C)C2=O)n1 |r,wU:3.2,21.22,wD:6.6,(-2.67,2.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;0,-3.08,;1.34,-3.85,;1.49,-5.37,;2.99,-5.68,;3.76,-4.35,;2.72,-3.21,;3.62,-7.09,;5.14,-7.26,;5.43,-8.77,;4.08,-9.51,;3.92,-10.74,;2.96,-8.46,;1.74,-8.68,;-1.33,-.77,)|
CCN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([nH]n2)[C@H]2CCN(C)C2=O)n1 |r,wU:4.3,22.23,wD:7.7,(-3.74,3.69,;-2.68,3.08,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;0,-3.08,;1.34,-3.85,;1.49,-5.37,;2.99,-5.68,;3.76,-4.35,;2.72,-3.21,;3.62,-7.09,;5.14,-7.26,;5.43,-8.77,;4.08,-9.51,;3.92,-10.74,;2.96,-8.46,;1.74,-8.68,;-1.33,-.77,)|
CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Clc1c(CNc2nccc(Nc3cc([nH]n3)C3CCCO3)n2)ccc2[nH]cnc12
CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CCC(=O)C2)n1
COCC(C)c1cc(Nc2ccnc(n2)N(C)Cc2ccc3[nH]cnc3c2Cl)n[nH]1
CN(Cc1cc(Nc2ccnc(n2)N(C)Cc2ccc3[nH]cnc3c2Cl)n[nH]1)C(C)=O
CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)[C@@H]2CCN(C)C2=O)n1 |r|
CN1CC[C@@H](C1=O)c1cc(Nc2ccnc(NC[C@H]3CC[C@H](N)CC3)n2)n[nH]1 |r,wU:18.18,4.7,wD:21.22,(3.92,-10.74,;4.08,-9.51,;5.43,-8.77,;5.14,-7.26,;3.62,-7.09,;2.96,-8.46,;1.74,-8.68,;2.99,-5.68,;1.49,-5.37,;1.34,-3.85,;0,-3.08,;,-1.54,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;-1.33,-.77,;2.72,-3.21,;3.76,-4.35,)|
CN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([nH]n2)C2CCCN(C)C2=O)n1 |r,wU:3.2,wD:6.6,(-2.67,2.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;0,-3.08,;1.34,-3.85,;1.49,-5.37,;2.99,-5.68,;3.76,-4.35,;2.72,-3.21,;3.62,-7.09,;5.17,-7.12,;5.9,-8.48,;5.1,-9.79,;3.56,-9.75,;2.91,-10.8,;2.82,-8.4,;1.59,-8.37,;-1.33,-.77,)|
CCN1CC[C@@H](C1=O)c1cc(Nc2ccnc(n2)N(C)C[C@H]2CC[C@H](N)CC2)n[nH]1 |r,wU:21.22,5.8,wD:24.26,(4.87,-11.79,;3.88,-11.04,;4.08,-9.51,;5.43,-8.77,;5.14,-7.26,;3.62,-7.09,;2.96,-8.46,;1.74,-8.68,;2.99,-5.68,;1.49,-5.37,;1.34,-3.85,;0,-3.08,;,-1.54,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.67,1.54,;-2.67,2.77,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;2.72,-3.21,;3.76,-4.35,)|
C[C@H]1CN(C)C(=O)[C@@H]1c1cc(Nc2ccnc(n2)N(C)C[C@H]2CC[C@H](N)CC2)n[nH]1 |r,wU:21.22,7.8,wD:24.26,1.0,(1.74,-8.68,;2.96,-8.46,;4.08,-9.51,;5.43,-8.77,;6.54,-9.3,;5.14,-7.26,;5.98,-6.36,;3.62,-7.09,;2.99,-5.68,;1.49,-5.37,;1.34,-3.85,;0,-3.08,;,-1.54,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.67,1.54,;-2.67,2.77,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;2.72,-3.21,;3.76,-4.35,)|
CN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([nH]n2)C2C(=O)N(C)CC2(C)C)n1 |r,wU:3.2,wD:6.6,(-2.67,2.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;0,-3.08,;1.34,-3.85,;1.49,-5.37,;2.99,-5.68,;3.76,-4.35,;2.72,-3.21,;3.62,-7.09,;5.14,-7.26,;5.98,-6.36,;5.43,-8.77,;6.54,-9.3,;4.08,-9.51,;2.96,-8.46,;2.17,-7.51,;2.56,-9.62,;-1.33,-.77,)|
NC1CCN(CC1)c1nc(Nc2cc([nH]n2)C2CC2)c2occc2n1
NC1CCN(CC1)c1nc(Nc2cc([nH]n2)-c2ccccc2)c2sccc2n1
NC1CCN(CC1)c1nc(Nc2cc([nH]n2)C2CCC2)c2sccc2n1
CC(C)c1cc(Nc2nc(nc3ccsc23)N2CCC(N)CC2)n[nH]1
CCCc1cc(Nc2nc(nc3ccsc23)N2CCC(N)CC2)n[nH]1
CCc1cc(Nc2nc(nc3ccsc23)N2CCC(N)CC2)n[nH]1
Cc1cc(Nc2nc(nc3ccsc23)N2CCC(N)CC2)n[nH]1
c1csc2c1nc(nc2Nc3cc([nH]n3)C4CC4)N5CCC(CC5)N
CC1CCN(CC1)c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1
[H][C@@]12CN(C[C@]1([H])[C@H]2N)c1nc(Nc2cc([nH]n2)C2CC2)c2sccc2n1 |r|
N[C@H]1CC[C@H](CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)CC1 |r,wU:4.4,wD:1.0,(-1.34,-9.7,;-1.34,-8.47,;-.01,-7.7,;-.01,-6.16,;-1.34,-5.39,;-1.34,-3.85,;-0,-3.08,;,-1.54,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-2.66,3.08,;-3.91,3.97,;-3.43,5.43,;-1.89,5.43,;-1.42,3.96,;-4.33,6.68,;-5.62,7.36,;-4.29,8.14,;-1.33,-.77,;-2.68,-6.16,;-2.68,-7.7,)|
C[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]ccc2c1 |r|
C[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]cnc2c1 |r|
Clc1c(CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)ccc2[nH]cnc12
CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
C[C@@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]ccc2c1 |r|
Fc1c(CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)ccc2[nH]cnc12
Cn1cnc2ccc(CNc3nccc(Nc4cc([nH]n4)C4CC4)n3)cc12
Cn1cnc2cc(CNc3nccc(Nc4cc([nH]n4)C4CC4)n3)ccc12
C(Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]cnc2c1
C(Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]ccc2c1
CN(C)c1ccc(CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)cn1
CNc1ccc(CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)cn1
Nc1ccc(CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)cn1
N[C@H]1CC[C@@H](CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)CC1 |r,wU:4.4,1.0,(-1.34,-9.7,;-1.34,-8.47,;-2.68,-7.7,;-2.68,-6.16,;-1.34,-5.39,;-1.34,-3.85,;-0,-3.08,;,-1.54,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-2.66,3.08,;-3.91,3.97,;-3.43,5.43,;-1.89,5.43,;-1.42,3.96,;-4.33,6.68,;-5.62,7.36,;-4.29,8.14,;-1.33,-.77,;-.01,-6.16,;-.01,-7.7,)|
N[C@H]1CC[C@@H](CC1)Nc1nccc(Nc2cc([nH]n2)C2CC2)n1 |r,wU:1.0,wD:4.7,(-5.08,-5.99,;-4.01,-5.38,;-4.01,-3.84,;-2.67,-3.07,;-1.34,-3.85,;-1.34,-5.39,;-2.68,-6.15,;-0,-3.08,;,-1.54,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-2.66,3.08,;-3.91,3.97,;-3.43,5.43,;-1.89,5.43,;-1.42,3.96,;-4.33,6.68,;-5.62,7.36,;-4.29,8.14,;-1.33,-.77,)|
C(Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)C1CCNCC1
NC1CCN(CC1)c1cc(Nc2cc([nH]n2)C2CC2)ccn1
NC1CCN(CC1)c1cccc(Nc2cc([nH]n2)C2CC2)n1
NC1CCN(CC1)c1nccc(Nc2cc([nH]n2)C2CC2)n1
CC(C)NC(=O)N1CC[C@@H](C1)NC1=Nc2cc(F)ccc2N(CC(F)F)c2ccc(Cl)cc12 |r,t:13|
CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N[C@H]4CCN(C4)C(=O)NC(C)(C)C)Cl
CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)OC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N4CCN(CC4)C)Cl
CN1CCN(CC1)C1=Nc2cc(F)ccc2N(C)c2ccc(Cl)cc12 |t:8|
CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cc(cc4)F)F
CN(C)CCCNC(=O)c1csc2nc(cn12)-c1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@@H]3CCNCC3(F)F)c2n1 |r|
CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(CC3COC4(CNC4)OC3)c2n1
CN[C@H]1CO[C@H](Cn2c3nc(NC)ncc3cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c2=O)OC1 |r,wU:2.1,wD:5.5,(6.68,-7.38,;6.68,-6.15,;5.34,-5.38,;4.01,-6.15,;2.68,-5.39,;2.67,-3.85,;1.33,-3.08,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-4.01,-1.54,;-4.01,-2.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;4,1.54,;5.33,.77,;6.66,1.53,;6.67,3.07,;5.33,3.85,;4,3.08,;2.93,3.7,;8,3.84,;9.34,3.07,;10.67,3.84,;10.67,5.38,;9.34,6.15,;9.34,7.39,;8,5.38,;2.66,-.77,;3.73,-1.38,;4,-3.07,;5.34,-3.84,)|
CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |r,wU:26.27,wD:29.31,(-5.08,.92,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.46,;7.99,-3.86,;9.33,-3.09,;10.66,-3.86,;10.66,-5.4,;9.32,-6.17,;9.32,-7.4,;7.99,-5.4,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.67,3.85,;2.68,5.39,;4.01,6.15,;5.34,5.38,;6.41,5.99,;5.34,3.84,;4,3.07,;,.77,;-1.33,1.54,)|
CCNc1ncc2cc(-c3ccc(cc3Cl)-c3cncc(C)n3)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |r,wU:30.32,wD:27.28,(-6.42,1.38,;-5.35,.76,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.46,;7.99,-3.86,;9.33,-3.09,;10.66,-3.86,;10.66,-5.4,;9.32,-6.17,;9.32,-7.4,;7.99,-5.4,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.67,3.85,;4,3.07,;5.34,3.84,;5.34,5.38,;6.41,5.99,;4.01,6.15,;2.68,5.39,;,.77,;-1.33,1.54,)|
CNc1ncc2cc(-c3ccc(cc3Cl)-c3cncc(C)n3)c(=O)n(C[C@H]3CNCCO3)c2n1 |r|
CCNc1ncc2cc(-c3ccc(cc3Cl)-c3cncc(C)n3)c(=O)n(CC3CCNC(=O)C3)c2n1
CCNc1ncc2cc(-c3ccc(cc3Cl)-c3cncc(C)n3)c(=O)n(CCCO)c2n1
CNc1ncc2cc(-c3ccc(cc3Cl)-c3cncc(C)n3)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1 |r,wU:29.31,wD:26.27,(-5.08,.92,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.46,;7.99,-3.86,;9.33,-3.09,;10.66,-3.86,;10.66,-5.4,;9.32,-6.17,;9.32,-7.4,;7.99,-5.4,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.67,3.85,;4,3.07,;5.34,3.84,;5.34,5.38,;6.41,5.99,;4.01,6.15,;2.68,5.39,;,.77,;-1.33,1.54,)|
CCNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1 |r,wU:27.28,wD:30.32,(-6.42,1.38,;-5.35,.76,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.46,;7.99,-3.86,;9.33,-3.09,;10.66,-3.86,;10.66,-5.4,;9.32,-6.17,;9.32,-7.4,;7.99,-5.4,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.67,3.85,;2.68,5.39,;4.01,6.15,;5.34,5.38,;6.41,5.99,;5.34,3.84,;4,3.07,;,.77,;-1.33,1.54,)|
CCNc1ncc2cc(-c3ccc(cc3Cl)-c3cncc(C)n3)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1 |r,wU:27.28,wD:30.32,(-6.42,1.38,;-5.35,.76,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.46,;7.99,-3.86,;9.33,-3.09,;10.66,-3.86,;10.66,-5.4,;9.32,-6.17,;9.32,-7.4,;7.99,-5.4,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.67,3.85,;2.68,5.39,;4.01,6.15,;5.34,5.38,;6.41,5.99,;5.34,3.84,;4,3.07,;,.77,;-1.33,1.54,)|
CCNc1ncc2cc(-c3ccc(cc3Cl)-c3cncc(C)n3)c(=O)n(CCCCN)c2n1
CCNc1ncc2cc(-c3ccc(cc3Cl)-c3cncc(C)n3)c(=O)n(CC3CCNCC3)c2n1
CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CC(F)(F)CN)c2n1
CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CC3CCNCC3(F)F)c2n1
CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CCOC3CN(C)C3)c2n1
CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CCC3(F)CN(C)C3)c2n1
CCc1cccn(-c2ccc(c(Cl)c2)-c2cc3cnc(NC)nc3n(C[C@H]3CNCCO3)c2=O)c1=O |r|
CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CCO)c2n1
CCn1c2nc(NC3COC3)ncc2cc(-c2ccc(cc2Cl)-n2cccc(C)c2=O)c1=O
CCn1c2nc(NC)ncc2cc(-c2ccc(cc2Cl)-n2cccc(C)c2=O)c1=O
CNc1ncc2cc(-c3ccc(cc3Cl)-n3cncc(C)c3=O)c(=O)n(CCCN)c2n1
COCCn1c2nc(NC3COC3)ncc2cc(-c2ccc(cc2Cl)-n2cccc(C)c2=O)c1=O
CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CCOC)c2n1
CNc1ncc2cc(-c3ccc(cc3C3CC3)-n3cccc(C)c3=O)c(=O)n(C[C@@H]3CNCCO3)c2n1 |r|
Cc1cncc(n1)-c1ccc(c(Cl)c1)-c1cc2cncnc2n(C[C@H]2CC[C@H](N)CC2)c1=O |r,wU:27.30,wD:24.26,(-9.31,7.43,;-9.32,6.2,;-10.66,5.43,;-10.67,3.89,;-9.34,3.12,;-8,3.88,;-7.99,5.42,;-6.67,3.1,;-5.33,3.86,;-4,3.08,;-4.01,1.54,;-5.35,.78,;-5.36,-.45,;-6.68,1.56,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-3.08,;-2.66,-3.85,;-3.99,-3.09,;-5.32,-3.86,;-5.32,-5.4,;-6.39,-6.02,;-3.98,-6.17,;-2.65,-5.39,;-2.68,-.77,;-3.75,-1.39,)|
CNc1ncc2cc(-c3ccc(cc3Cl)-n3cncc(C)c3=O)c(=O)n(CCOC)c2n1
Cc1nccn(-c2ccc(c(Cl)c2)-c2cc3cnc(NC4COC4)nc3n(CC3CCNCC3(F)F)c2=O)c1=O
CNc1ncc2cc(-c3ccc(cc3Cl)-n3ccn(C)c3=O)c(=O)n(CCCN)c2n1
CNc1ncc2cc(-c3ccc(cc3Cl)N3CCN(C)C3=O)c(=O)n(CCCN)c2n1
CNc1ncc2cc(-c3ccc(cc3Cl)N3CCCC3=O)c(=O)n(CCCN)c2n1
CNc1ncc2cc(-c3ccc(cc3Cl)-n3ccc(C)cc3=O)c(=O)n(C[C@H]3CNCCO3)c2n1 |r|
CC1=NC=CN(C1=O)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCN)NC
CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CCCN)c2n1
CNc1ncc2cc(-c3ccc(cc3Cl)-n3ccccc3=O)c(=O)n(CCCN)c2n1
CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(CCCN)c2n1
CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(CCCN)c2n1
C(Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2nccn2c1
C(Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]ccc2n1
C[C@@H](c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5
C[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1cc2cc[nH]c2cn1 |r|
CC[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]ccc2n1 |r|
C[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1nc2cc[nH]c2cc1F |r|
C[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1nc2cc[nH]c2cc1Cl |r|
C[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]cc(Cl)c2n1 |r|
C[C@H](Nc1nccc(Nc2cc([nH]n2)[C@H]2C[C@@H]2F)n1)c1ccc2[nH]ccc2n1 |r|
C[C@H](Nc1nccc(Nc2cc([nH]n2)[C@H]2C[C@H]2F)n1)c1ccc2[nH]ccc2n1 |r|
C[C@H](Nc1nccc(Nc2cc([nH]n2)[C@@H]2C[C@@H]2F)n1)c1ccc2[nH]ccc2n1 |r|
C[C@H](Nc1nccc(Nc2cc([nH]n2)[C@@H]2C[C@H]2F)n1)c1ccc2[nH]ccc2n1 |r|
C[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC(F)(F)C2)n1)c1ccc2[nH]ccc2n1 |r|
C[C@H](N(C)c1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]ccc2n1 |r|
C[C@@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]ccc2n1 |r|
CN(c1cccc(CO)c1)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
CCN(c1cc(CO)ccc1C)c1nc(Nc2ccc(N3CCN(C)CC3)c(c2)S(=O)(=O)CC)ncc1F
CN(c1cc(CO)c(C)cc1C)c1nc(Nc2ccc(cc2)N2CCN(C)CC2)ncc1F
CN(c1cc(CO)c(C)cc1C)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
COCc1ccc(C)c(c1)N(C)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
CN(c1cc(CO)ccc1Cl)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
CN(c1cc(CO)ccc1C)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
Cc1ccc(cc1N(C)c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)CO
CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2C#N)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2F)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)c(C)cc2C)cc(c1)N1CCOCC1
CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)c(C)cc2C)ccc1N1CCN(C)CC1
CN(c1ccc(C)c(CO)c1)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
CN(c1cc(CO)ccc1C)c1nc(Nc2ccc(N3CCN(C)CC3)c(c2)S(C)(=O)=O)ncc1F
[H][C@]12CN(c3ccc(Nc4ncc(F)c(n4)N(C)c4cc(CO)c(C)cc4C)cc3S(=O)(=O)CC)[C@]([H])(CN1C)C2 |r|
CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3ccccc3)ncc12 |r|
COc1ccccc1-n1cc(COC(=O)C2CCn3c2ccc3C(=O)c2ccccc2)nn1
OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1