197 SMILES Strings for Cyclin-A1/Cyclin-dependent kinase 2

Compound Name
SMILES String
C[C@H](O)CN1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
C[C@H]1CN(CCN1CC1CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
C[C@H](O)CN1CCN(C[C@@H]1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
CN1CCN(CC1(C)C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
CC(C)C1CN(CCN1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(cn3)N3CCN(CC3)C3CCC3)nc21
CC1CN(CCN1CCC(C)(C)C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
CC1(C)CN(CCN1CC1CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
CC1(C)CN(CCN1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
C[C@@H](O)CN1CCN(C[C@H]1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
CC1CCN(C1)C1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
CC(C)N1CCN(C[C@H]1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
C[C@H]1CN(CCN1CCC(C)(C)C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
CN(C)C1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
C[C@H]1CN(C[C@@H](C)N1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(cn3)N3CCNCC3)nc21
C[C@H]1CN(CCN1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
C[C@@H](O)CN1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
CN1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(cn3)N3CCC(CC3)N3CCOCC3)nc21
C[C@@H]1CN(CCN1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
CC1CN(CCN1CC(C)(C)O)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
FC(F)(F)C1CCN(CC1)C1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
O=C(N1CCNCC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
C[C@H](O)CN1[C@@H](C)CN(C[C@H]1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
CC(C)N1CCN(C[C@@H]1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
CC1(C)CN(CCN1C1CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
CCN(CC)C1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
C[C@H]1CN(C[C@@H](C)N1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
CC(C)N1CCN(Cc2ccc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)nc2)CC1
CCN1[C@@H](C)CN(C[C@H]1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
CC(C)N1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(cn3)N3CCN(CC4CC4)CC3)nc21
CC(C)N1CCN(CC1)C(=O)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
C[C@H]1CN(CCN1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
O=C(N1CCN(CC1)C1CCC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
C[C@@H](O)CN1[C@@H](C)CN(C[C@H]1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
C[C@@H]1CN(CCN1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 |r|
CC1CN(CC(C)N1CC1CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
CC(C)N1CCN(CC1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
CCN(CC)C1CCN(C1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
CCN(CC)C1CCN(C1)C1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1
CN(C)C1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nn1
CC(C)N1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nn1
C[C@@H](O)CN1CCN(C[C@@H]1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1 |r|
C[C@H](O)CN1CCN(C[C@H]1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1 |r|
CCC(C)CN1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1
CN1CCN(CC1)C(=O)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1
CC(C)(C)CCN1CCN(CC1(C)C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1
CC(C)(O)CN1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1
CCC(C)CN1[C@@H](C)CN(C[C@H]1C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1 |r|
CC(C)(C)CCN1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1
CCN(CC)C1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1
CCOCCN1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1
CC1CN(CCN1CC1CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1
O=C(N1CCN(CC2CC2)CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1
CC1CN(CCN1CCC(C)(C)C)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCC5)n4c3n2)nc1
O=C1NCC2(CCCC2)n2c1cc1cnc(Nc3ccc(nn3)N3CCOCC3)nc21
Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@H](C2)NC(C)=O)c1 |r|
COc1cc(F)ccc1-c1ccnc(NC(=O)[C@@H]2CC[C@@H](C2)NC(C)=O)c1 |r|
CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ccnc4ccc(Br)cc34)cc2)CC1
CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4ccccc34)cc2)CC1
CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4ccsc34)cc2)CC1
CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sc(C)c(C)c34)cc2)CC1
O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1NC(=O)c1ccccc1
O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1nccc2ccccc12
CCN(CC)Cc1ccc(NC(=O)c2n[nH]cc2Nc2ncnc3[nH]ccc23)cc1
O=C(Nc1ccc(CN2CCNCC2)cc1)c1n[nH]cc1Nc1ncnc2[nH]ccc12
CN1CCCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
CCN(CC)Cc1ccc(NC(=O)c2n[nH]cc2Nc2ncnc3sccc23)cc1
O=C(Nc1ccc(CN2CCNCC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
CCc1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ncnc2s1
CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4scc(C)c34)cc2)CC1
CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sc(C)cc34)cc2)CC1
O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2ccccc12
Clc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCOCC3)cc2)c2ccccc2n1
COc1ccc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c2c1
O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2[nH]ccc12
CCc1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)ncnc2s1
CC(C)c1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)ncnc2s1
O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2ccsc12
Cc1sc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c2c1C
O=C(Nc1ccc(CNC2CC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
CC(C)c1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ncnc2s1
Brc1ccc2nccc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c2c1
O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
Cc1csc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c12
COc1ccc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ccnc2c1
CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4occc34)cc2)CC1
Clc1cccc(Cl)c1C(=O)Nc1n[nH]cc1C(=O)NC1CCNCC1
C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:6.8,3.3,1.0,(-.67,2.69,;-2,1.93,;-3.33,2.69,;-4.67,1.93,;-6,2.69,;-4.67,.38,;-3.33,-.38,;-2,.38,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;3.33,-2.69,;4.67,-1.93,;4.67,-.38,;6,.38,;3.33,.38,;2,-.38,;3.33,1.93,;4.67,2.69,;6,1.93,;4.67,4.23,;3.33,5,;2,4.23,;2,2.69,;.67,1.93,)|
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CN(C)c1ccc(cc1)C(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)occc3=O)c1
CC(C)(C)c1cnc(o1)CSc2cnc(s2)NC(=O)C3CCNCC3
CC(C)(C)c1cnc(CSc2cnc(NC(=O)c3cccc(NC(=O)C=C)c3)s2)o1
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cc3)s2)o1
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CC3)C(=O)C=C)s2)o1
CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cc3)s2)o1 |r|
CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cc3)s2)o1 |r|
CC(C)(C)c1cnc(CSc2cnc(NC3CCCC(C3)Nc3ccc(NC(=O)C=C)cc3)s2)o1
C[C@@H]1[C@@H](CCCN1C(=O)c1ccc(NC(=O)C=C)cc1)Nc1ncc(SCc2ncc(o2)C(C)(C)C)s1 |r|
CC(C)(C)c1cnc(CSc2cnc(NC3CN(CC(F)(F)C3)C(=O)c3ccc(NC(=O)C=C)cc3)s2)o1
C[C@H]1CC[C@H](CN1C(=O)c1ccc(NC(=O)C=C)cc1)Nc1ncc(SCc2ncc(o2)C(C)(C)C)s1 |r|
CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cn3)s2)o1 |r|
CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)c(F)c3)s2)o1 |r|
CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)c(c3)C(F)(F)F)s2)o1 |r|
C=CC(=O)Nc1ccc(cc1)C(=O)N1CCC[C@H](C1)Nc1ncc(SCc2ccncc2)s1 |r|
FC(F)(F)c1ncc(CSc2cnc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cc3)s2)cn1 |r|
C=CC(=O)Nc1ccc(cc1)C(=O)N1CCC[C@H](C1)Nc1ncc(SCC2CCOCC2)s1 |r|
CC(C)(C)c1cnc(CCc2cnc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cc3)s2)o1 |r|
CC(C)(C)c1cnc(COCc2cnc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cc3)s2)o1 |r|
CC(C)(C)c1cnc(CNCc2cnc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cc3)s2)o1 |r|
CC(C)(C)c1cnc(C[S+]([O-])c2cnc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cc3)s2)o1 |r|
CC(C)(C)c1cnc(CSc2nc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cc3)ncc2Cl)o1 |r|
CC(C)(C)c1cnc(CSc2nnc(N[C@@H]3CCCN(C3)C(=O)c3ccc(NC(=O)C=C)cc3)s2)o1 |r|
Cc1nc(N[C@@H]2CCCN(C2)C(=O)c2ccc(NC(=O)C=C)cc2)sc1SCc1ncc(o1)C(C)(C)C |r|
Cc1nn(c2C(Br)C(C)(C)CC(=O)c12)-c1ccccn1
Cc1nn(-c2nccs2)c2C(Br)C(C)(C)CC(=O)c12
Cc1nn(c2C(Br)C(C)(C)CC(=O)c12)-c1ccncn1
Nc1ccc(cc1C(F)(F)F)-c1nc2ccc3[nH]ncc3c2c2CCCCc12
C1CCc2c(C1)c(nc1ccc3[nH]ncc3c21)-c1c[nH]nn1
CC(C)c1nn(C)cc1-c1nc2ccc3[nH]ncc3c2c2CCCCc12
C1CCc2c(C1)c(nc1ccc3[nH]ncc3c21)-c1cn[nH]c1
Cc1noc(C)c1-c1nc2ccc3[nH]ncc3c2c2CCCCc12 |(26.44,-14.08,;27.6,-15.09,;29.11,-14.74,;29.9,-16.06,;28.89,-17.23,;29.24,-18.72,;27.47,-16.63,;26.15,-17.42,;26.18,-18.96,;24.86,-19.75,;24.89,-21.29,;23.57,-22.09,;22.22,-21.35,;20.77,-21.85,;19.84,-20.62,;20.72,-19.36,;22.19,-19.81,;23.51,-19.01,;23.49,-17.47,;22.14,-16.73,;22.11,-15.19,;23.43,-14.39,;24.77,-15.13,;24.8,-16.67,)|
Cn1cc(c(n1)C1CC1)-c1nc2ccc3[nH]ncc3c2c2CCCCc12
Cn1cc(c(n1)C(F)(F)F)-c1nc2ccc3[nH]ncc3c2c2CCCCc12
CC(C)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2CCCCc12
Cc1n[nH]c(C)c1-c1nc2ccc3[nH]ncc3c2c2CCCCc12 |(25.09,-14.74,;26.23,-15.77,;27.74,-15.46,;28.5,-16.8,;27.47,-17.94,;27.78,-19.45,;26.06,-17.31,;24.72,-18.07,;24.72,-19.61,;23.37,-20.37,;23.37,-21.91,;22.03,-22.67,;20.7,-21.9,;19.24,-22.36,;18.33,-21.11,;19.25,-19.88,;20.71,-20.36,;22.04,-19.59,;22.06,-18.05,;20.73,-17.28,;20.73,-15.74,;22.07,-14.97,;23.4,-15.75,;23.39,-17.29,)|
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2CCCCc12
NC1CCc2c(C1)c(nc1ccc3[nH]ncc3c21)-c1c[nH]nc1C(F)(F)F
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2CCS(=O)(=O)Cc12
OC(=O)C1CCc2c(C1)c(nc1ccc3[nH]ncc3c21)-c1c[nH]nc1C(F)(F)F
CN1CCN(CC1)C1CCc2c(C1)c(nc1ccc3[nH]ncc3c21)-c1c[nH]nc1C(F)(F)F
FC(F)(F)C1CCc2c(C1)c(nc1ccc3[nH]ncc3c21)-c1c[nH]nc1C(F)(F)F
CCOC(=O)C1CCc2c(C1)c(nc1ccc3[nH]ncc3c21)-c1c[nH]nc1C(F)(F)F
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2CCOCc12
[O-][S+]1CCc2c(C1)c(nc1ccc3[nH]ncc3c21)-c1c[nH]nc1C(F)(F)F
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2CCC(Cc12)N1CCOCC1
OC1CCc2c(C1)c(nc1ccc3[nH]ncc3c21)-c1c[nH]nc1C(F)(F)F
CC(=O)NC1CCc2c(C1)c(nc1ccc3[nH]ncc3c21)-c1c[nH]nc1C(F)(F)F
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2CCCCCc12
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Cl)c3c2c2CCCCCc12
Fc1ccc(cc1Cl)-c1cc(nc2ccc3[nH]ncc3c12)-c1c[nH]nc1C(F)(F)F
FC(F)(F)c1n[nH]cc1-c1cc(-c2ccc(cc2)C(F)(F)F)c2c3cn[nH]c3ccc2n1
Fc1cc(F)cc(c1)-c1cc(nc2ccc3[nH]ncc3c12)-c1c[nH]nc1C(F)(F)F
FC(F)(F)c1n[nH]cc1-c1cc(-c2ccncc2)c2c3cn[nH]c3ccc2n1
FC(F)(F)c1n[nH]cc1-c1cc(C2CC2)c2c3cn[nH]c3ccc2n1
CCc1c(C)c(nc2ccc3[nH]ncc3c12)-c1c[nH]nc1C(F)(F)F
FC(F)(F)c1n[nH]cc1-c1nc2c(Br)cc3[nH]ncc3c2c2CCCCc12
FC(F)(F)c1n[nH]cc1-c1nc2c(cc3[nH]ncc3c2c2CCCCc12)N1CCCCC1
FC(F)(F)c1n[nH]cc1-c1nc2c(cc3[nH]ncc3c2c2CCCCc12)C(F)(F)F
Fc1cc2[nH]ncc2c2c3CCCCc3c(nc12)-c1c[nH]nc1C(F)(F)F
Fc1cc2[nH]ncc2c2c3CCC(Cc3c(nc12)-c1c[nH]nc1C(F)(F)F)C#N
Fc1cc2[nH]ncc2c2c3CCCCc3c(nc12)-c1cn[nH]c1
Fc1cc2[nH]ncc2c2c3C4CCC(C4)c3c(nc12)-c1c[nH]nc1C(F)(F)F
NCC1CCc2c(C1)c(nc1c(F)cc3[nH]ncc3c21)-c1c[nH]nc1C(F)(F)F
Cc1n[nH]cc1-c1nc2c(F)cc3[nH]ncc3c2c2CCCCc12
FC(F)(F)c1n[nH]cc1-c1nc2ccc3sncc3c2c2CCCCc12
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nnc3c2c2CCCCc12
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(C#N)c3c2c2CCCCc12
Cn1ncc2c1ccc1nc(-c3c[nH]nc3C(F)(F)F)c3CCCCc3c21
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Cl)c3c2c2CCCCc12
Fc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4CCCCc4c3c12
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(I)c3c2c2CCCCc12
FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Br)c3c2c2CCCCc12
OCc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4CCCCc4c3c12
CN1CCN(CC#Cc2n[nH]c3ccc4nc(-c5c[nH]nc5C(F)(F)F)c5CCCCc5c4c23)CC1
Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4CCCCc4c3c12
Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4CC(N)CCc4c3c12
Cc1n[nH]cc1-c1nc2ccc3[nH]nc(C)c3c2c2CCCCc12
Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4CC(CCc4c3c12)C#N
Cc1n[nH]c2cc(F)c3nc(-c4c[nH]nc4C(F)(F)F)c4CCCCc4c3c12
CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r|
Clc1cccc(Cl)c1Cc1nc(NC(=O)NN2CCOCC2)cs1
Clc1cccc(Cl)c1Cc1nc(NC(=O)NOc2ccccc2)cs1
COc1ccc(CC(=O)Cc2ccn(c2)[C@@H]2C[C@@H](C2)C(N)=O)cc1 |r,wU:15.15,17.20,(8.93,2.12,;7.44,2.52,;6.36,1.43,;4.87,1.83,;3.78,.75,;4.18,-.74,;3.09,-1.83,;1.6,-1.43,;.51,-2.52,;1.2,.06,;-.28,.45,;-.75,1.96,;-2.29,1.96,;-2.75,.49,;-1.5,-.42,;-4.24,.1,;-5.57,.87,;-6.36,-.49,;-5.02,-1.26,;-7.84,-.89,;-8.24,-2.38,;-8.93,.2,;5.67,-1.14,;6.75,-.05,)|
CN1CCC(CC1)N(CC(O)=O)c1ccc2cnc(Nc3ccc(cc3F)-n3ccc(CO)n3)cc2n1
CC(C)c1cc(N[C@H]2C[C@H](N)C2)n2ncc(Cl)c2n1 |r,wU:7.6,wD:9.9,(-4.25,-2.05,;-2.94,-2.82,;-2.94,-4.37,;-1.55,-2.05,;-1.55,-.5,;-.23,.27,;-.23,1.82,;1.08,2.59,;1.47,4.06,;2.94,3.67,;4.25,4.37,;2.55,2.13,;1.08,-.5,;2.55,-.04,;3.4,-1.28,;2.55,-2.51,;3.01,-3.98,;1.08,-2.05,;-.23,-2.82,)|
CC(C)c1cc(N[C@H]2C[C@@H](C2)NC(C)=O)n2nccc2n1 |r,wU:7.6,wD:9.11,(-5.62,-2.07,;-4.29,-2.85,;-4.29,-4.41,;-2.97,-2.07,;-2.97,-.59,;-1.64,.2,;-1.64,1.76,;-.31,2.54,;.08,4.02,;1.56,3.63,;1.17,2.15,;2.97,4.41,;4.29,3.63,;5.62,4.41,;4.29,2.07,;-.31,-.59,;1.17,-.12,;2.11,-1.37,;1.17,-2.62,;-.31,-2.07,;-1.64,-2.85,)|
CC(C)c1cc(N[C@H]2C[C@@H](C2)C(N)=O)n2nccc2n1 |r,wU:7.6,wD:9.11,(-4.96,-2.85,;-3.63,-3.63,;-3.63,-5.19,;-2.23,-2.85,;-2.23,-1.37,;-.9,-.59,;-.9,.98,;.43,1.76,;.82,3.24,;2.3,2.85,;1.91,1.37,;3.63,3.63,;4.96,2.85,;3.63,5.19,;.43,-1.37,;1.91,-.9,;2.77,-2.15,;1.91,-3.4,;.43,-2.85,;-.9,-3.63,)|
CNC(=O)N[C@H]1C[C@@H](C1)Nc1cc(nc2ccnn12)C(C)C |r,wU:5.4,wD:7.9,(6.32,3.63,;5,4.41,;3.59,3.63,;3.59,2.07,;2.26,4.41,;.94,3.63,;.55,2.15,;-.94,2.54,;-.55,4.02,;-2.26,1.76,;-2.26,.2,;-3.59,-.59,;-3.59,-2.15,;-2.26,-2.93,;-.94,-2.15,;.55,-2.62,;1.41,-1.37,;.55,-.12,;-.94,-.59,;-5,-2.93,;-6.32,-2.15,;-5,-4.41,)|
CN\C(N[C@H]1C[C@@H](C1)Nc1cc(nc2ccnn12)C(C)C)=N/C#N |r,wU:4.3,wD:6.8,(4.33,1.29,;3.01,2.07,;3.01,3.63,;1.6,4.41,;.27,3.63,;-.12,2.15,;-1.6,2.54,;-1.21,4.02,;-2.93,1.76,;-2.93,.2,;-4.26,-.59,;-4.26,-2.07,;-2.93,-2.85,;-1.6,-2.07,;-.12,-2.62,;.74,-1.37,;-.12,-.12,;-1.6,-.59,;-5.58,-2.85,;-6.99,-2.07,;-5.58,-4.41,;4.33,4.41,;5.66,3.63,;6.99,2.85,)|
CC(C)c1cc(N[C@H]2C[C@@H](C2)Nc2ccccc2)n2nccc2n1 |r,wU:7.6,wD:9.11,(-6.32,-2.07,;-5,-2.85,;-5,-4.41,;-3.67,-2.07,;-3.67,-.59,;-2.26,.2,;-2.26,1.76,;-.94,2.54,;-.55,4.02,;.94,3.63,;.55,2.15,;2.26,4.41,;3.59,3.63,;3.59,2.07,;4.92,1.29,;6.32,2.07,;6.32,3.63,;4.92,4.41,;-.94,-.59,;.55,-.12,;1.41,-1.37,;.55,-2.62,;-.94,-2.07,;-2.26,-2.85,)|
CC(C)c1cc(N[C@H]2C[C@@H](C2)NS(C)(=O)=O)n2nccc2n1 |r,wU:7.6,wD:9.11,(-5.62,-2.07,;-4.29,-2.84,;-4.29,-4.4,;-2.97,-2.07,;-2.97,-.51,;-1.56,.27,;-1.56,1.83,;-.24,2.53,;.15,4.09,;1.63,3.62,;1.24,2.14,;2.95,4.4,;4.28,3.62,;5.62,4.38,;3.51,2.29,;5.05,2.29,;-.24,-.51,;1.24,-.04,;2.1,-1.29,;1.24,-2.53,;-.24,-2.07,;-1.56,-2.84,)|
CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1 |r|
CNC(=O)N[C@@H]1CC[C@H](C1)Nc1cc(nc2ccnn12)C(C)C |r|
CCC(CC)c1cc(n2c(n1)ccn2)N[C@H]3CC[C@@H](C3)N
CC(C)Cc1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1 |r|
Cc1ccccc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1 |r|
Cc1ccc(F)cc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1 |r|
Cc1ccc(Cl)cc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1 |r|
CCCCc1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1 |r|
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC