Compound Name

SMILES String

CC#Cc1ccc2c(nc(CSc3ccc(cc3)C(O)=O)[nH]c2=O)c1C

CC#Cc1ccc2c(nc(CSc3ncccn3)[nH]c2=O)c1C

CC(C)(C)C(=O)N1Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O

CC(C)(O)c1ccc(cc1)-c1nc2c(F)cc(F)cc2c(=O)[nH]1

CC(C)N1Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O

CC(N1Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O)C(C)(C)N

CC1(C)Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O

CC1(C)Cc2n(CC3CO3)c3cccc4c3c2c(C1)n[nH]c4=O

CC1(C)Cc2n(CCN3CCCCC3)c3cccc4c3c2c(C1)n[nH]c4=O

CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O

CCCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O

CCCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3Cl)C(=O)NC)cc2[nH]c1=O

CCCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3F)C(=O)NC)cc2[nH]c1=O

CCN(CC)CCn1c2CC(C)(C)Cc3n[nH]c(=O)c4cccc1c4c23

CCNC(=O)c1ccc(cn1)N1CCN(Cc2cnc3cc(CC)c(=O)[nH]c3c2)CC1

CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(1.18,-57.78,;2.08,-56.54,;3.59,-56.7,;4.49,-55.47,;6.01,-55.63,;6.9,-54.39,;6.29,-53.01,;4.77,-52.84,;3.87,-54.07,;7.18,-51.78,;6.71,-50.31,;7.95,-49.39,;9.21,-50.31,;10.68,-49.82,;12.05,-50.53,;12.76,-49.16,;11.38,-48.45,;14.23,-48.68,;14.56,-47.17,;13.41,-46.13,;16.03,-46.68,;16.34,-45.17,;17.81,-44.69,;18.97,-45.72,;18.65,-47.24,;19.79,-48.27,;19.48,-49.77,;18,-50.26,;16.86,-49.22,;17.18,-47.72,;8.73,-51.78,;9.63,-53.02,;9,-54.41,;9.9,-55.64,;11.41,-55.48,;12.03,-54.08,;11.13,-52.85,;11.75,-51.45,)|

CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)|

CCc1cc2cnc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O

CCc1cc2cnc(CN3CCN(CC3)c3ccc(nc3Cl)C(=O)NC)cc2[nH]c1=O

CCc1cc2cnc(CN3CCN(CC3)c3ccc(nc3F)C(=O)NC)cc2[nH]c1=O

CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O

CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3)C(N)=O)cc2[nH]c1=O

CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3C(F)(F)F)C(=O)NC)cc2[nH]c1=O

CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3C(F)F)C(=O)NC)cc2[nH]c1=O

CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3C)C(=O)NC)cc2[nH]c1=O

CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3Cl)C(=O)NC)cc2[nH]c1=O

CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3F)C(=O)NC)cc2[nH]c1=O

CCc1nc(ccc1N1CCN(Cc2ccc3nc(CC)c(=O)[nH]c3c2)CC1)C(=O)NC

CCc1nc2cc(F)c(CN3CCN(CC3)c3ccc(nc3F)C(=O)NC)cc2[nH]c1=O

CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O

CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3C(F)(F)F)C(=O)NC)cc2[nH]c1=O

CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3C(F)F)C(=O)NC)cc2[nH]c1=O

CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3C)C(=O)NC)cc2[nH]c1=O

CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3Cl)C(=O)NC)cc2[nH]c1=O

CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3F)C(=O)NC)cc2[nH]c1=O

CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1

CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)N(C)CC(=O)Nc5ccc6[nH]c(=O)c7ccccc7c6c5)=c4cc3C(C)(C)c2c1 |c:43,t:7|

CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(CC(F)(F)F)c(=O)[nH]c4c3)CC2)c(F)n1

CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(CC(F)F)c(=O)[nH]c4c3)CC2)c(F)n1

CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(CCF)c(=O)[nH]c4c3)CC2)c(F)n1

CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(c(=O)[nH]c4c3)C(F)(F)F)CC2)c(Cl)n1

CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(c(=O)[nH]c4c3)C(F)(F)F)CC2)c(F)n1

CNC(=O)c1ccc(cn1)N1CCN(Cc2ccc3nc(CC(F)(F)F)c(=O)[nH]c3c2)CC1

CNC(=O)c1ccc(cn1)N1CCN(Cc2ccc3nc(CC(F)F)c(=O)[nH]c3c2)CC1

CNC(=O)c1ccc(cn1)N1CCN(Cc2ccc3nc(CCF)c(=O)[nH]c3c2)CC1

CNC(=O)c1ccc(cn1)N1CCN(Cc2ccc3nc(c(=O)[nH]c3c2)C(C)(F)F)CC1

CNC(=O)c1ccc(cn1)N1CCN(Cc2ccc3nc(c(=O)[nH]c3c2)C(F)(F)F)CC1

CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23

COc1ccc(cc1)C(N)=O

C[C@@H](COCCC(=O)N1CCN(CC1)c1ncc(cn1)C(F)(F)F)Nc1cn[nH]c(=O)c1C(F)(F)F |r|

C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|

C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O

C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|

C[C@H]1Cn2c(CN1C(=O)c1cccc(c1)C(F)(F)c1n[nH]c(=O)c3ccccc13)nnc2C(C)(F)F |r|

C[C@]12CCCN1Cc1n[nH]c(=O)c3cc(F)cc4[nH]c2c1c34 |r|

Cc1c2CCNC(=O)c2ccc1-c1ccnc(c1)C(F)(F)F

Cc1ccc2c(nc(CSc3ncccn3)[nH]c2=O)c1C

Cc1ccc2n1cc([nH]c2=O)-c1ccc(cc1)C(C)(C)O

Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O

Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)|

Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|

Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|

Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1

Fc1ccccc1COc1ccc2c(c1)c(=O)[nH][nH]c2=O

NC(=O)c1ccc(OCC2CCC2)cc1

NC(=O)c1ccc(OCc2ccccc2F)cc1

NC(=O)c1ccc(Oc2ccc(C=O)cc2)cc1

NC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1

NC(=O)c1ccc(Oc2ccc(cc2)C(O)=O)cc1

NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|

Nc1ncc2-c3c(Br)c(Br)[nH]c3C(=O)NCc2n1

O=C(C1CC1)N1Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O

O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(cc1)C(=O)Nc1cccc2cccnc12

O=C(COc1cccc2c1cc[nH]c2=O)c1ccccc1

O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1

O=c1[nH][nH]c(=O)c2cc(OCC3CCCCC3)ccc12

O=c1[nH][nH]c(=O)c2cc(OCc3ccsc3)ccc12

O=c1[nH]c(cc2ncccc12)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:13|

O=c1[nH]nc2CCCc3[nH]c4cccc1c4c23

O[C@@H]1C(CNC(=O)c2cc(Cl)c(Cl)cc12)c1ccccn1 |r|

O[C@@H]1[C@@H](CNC(=O)c2cc(Cl)c(Cl)cc12)c1ccccn1 |r|

O[C@@H]1[C@@H](CNC(=O)c2ccccc12)c1ccccc1 |r|

Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F