Compound Name

SMILES String

C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1

CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O

CC(C)(C)NS(=O)(=O)c1cncc(c1)-c1ccn2nc(N)nc2c1

CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1

CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1

CC(C)n1nc(-c2cc(on2)C2CC2)c2c(N)ncnc12

CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12

CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12

CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc12

CCCCNc1cc(Cl)cc2c1oc(cc2=O)-c1cccc(OC)c1N

CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1

CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F

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

CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1

CCNC(=O)C#Cc1ccc2\C(=C(\Nc3ccc(CN(C)C)cc3)c3ccccc3)C(=O)Nc2c1

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

CCOc1cccc(c1N)-c1cc(=O)c2ccccc2o1

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|

CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|

CN(C)CC(=O)N1CCC(CC1)c1ccc(NC(=O)c2ncc([nH]2)C#N)c(c1)C1=CCCCC1 |t:31|

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)Cc1cccc(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

CN(C)c1ccc(cc1)C(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)occc3=O)c1

CN(CCc1ccc(cc1)-c1ccccc1)Cc1cn(C)c2ccc(cc12)C(=O)Nc1ccc(F)cc1

CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1

CN1C(=O)CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C1=O

CN1C(=O)NC(=O)C11Cc2ccc(NC(=O)CN(Cc3ccc(F)cc3)C(=O)C(C)(C)C)cc2C1

CN1C(=O)NC(=O)C11Cc2ccc(NC(=O)CN(Cc3ccc(cc3)C(F)(F)F)C(=O)C(C)(C)C)cc2C1

CN1C(=O)NC(=O)C11Cc2ccc(NC(=O)CN(Cc3cccc(C)c3)C(=O)C(C)(C)C)cc2C1

CN1C(=O)NC(=O)C11Cc2ccc(NC(=O)CN(Cc3cccc(Cl)c3)C(=O)C(C)(C)C)cc2C1

CN1C(=O)NC(=O)C11Cc2ccc(NC(=O)CN(Cc3cccc(F)c3)C(=O)C(C)(C)C)cc2C1

CN1C(=O)NC(=O)C11Cc2ccc(NC(=O)CN(Cc3cccc(c3)C#N)C(=O)C(C)(C)C)cc2C1

CN1C(=O)NC(=O)[C@@]11Cc2ccc(NC(=O)CN(Cc3cc(Cl)cc(Cl)c3)C(=O)C(C)(C)C)cc2C1 |r|

CN1C(=O)NC(=O)[C@@]11Cc2ccc(NC(=O)CN(Cc3cc(F)cc(Cl)c3)C(=O)C(C)(C)C)cc2C1 |r|

CN1C(=O)NC(=O)[C@@]11Cc2ccc(NC(=O)CN(Cc3cc(F)cc(F)c3)C(=O)C(C)(C)C)cc2C1 |r|

CN1C(=O)NC(=O)[C@@]11Cc2ccc(NC(=O)CN(Cc3ccccc3)C(=O)C(C)(C)C)cc2C1 |r|

CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1

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

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

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

COCCCNc1cc(Cl)cc2c1oc(cc2=O)-c1cccc(OC)c1N

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

COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 |r|

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(O)c2c(CCCC(=O)C(=O)C(O)CCC[C@H](C)OC2=O)c1 |r|

COc1cc(O)c2c(CCCCCC(=O)C=CC[C@H](C)OC2=O)c1 |r,w:16.16|

COc1cc(O)c2c(CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O)c1 |r|

COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1

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(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1

COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC

COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1

COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N

COc1cccc(CN(CC(=O)Nc2ccc3CC4(Cc3c2)N(C)C(=O)NC4=O)C(=O)C(C)(C)C)c1

COc1cccc(c1N)-c1cc(=O)c2cc(Cl)cc(NC(C)C)c2o1

COc1cccc(c1N)-c1cc(=O)c2cc(Cl)cc(NC3CCOCC3)c2o1

COc1cccc(c1N)-c1cc(=O)c2cc(Cl)cc(NCCCN(C)C)c2o1

COc1cccc(c1N)-c1cc(=O)c2cc(Cl)cc(NCCCN)c2o1

COc1cccc(c1N)-c1cc(=O)c2cc(Cl)cc(NCCCO)c2o1

COc1cccc(c1N)-c1cc(=O)c2cc(Cl)cc(NCC[C@H](O)CO)c2o1 |r|

COc1cccc(c1N)-c1cc(=O)c2cc(Cl)cc(NCc3ccccc3)c2o1

COc1cccc(c1N)-c1cc(=O)c2cc(Cl)ccc2o1

COc1cccc(c1N)-c1cc(=O)c2cccc(NCC[C@H](O)CO)c2o1 |r|

COc1cccc(c1N)-c1cc(=O)c2ccccc2o1

COc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1

COc1nccc(n1)-c1c(ncn1[C@H]1CC[C@H](O)CC1)-c1ccc(F)cc1 |wU:16.18,wD:13.14,(3.13,-3.72,;3.16,-2.18,;4.5,-1.42,;4.53,.13,;5.87,.86,;7.2,.06,;7.17,-1.48,;5.82,-2.22,;8.5,-2.27,;8.7,-3.8,;10.21,-4.09,;10.93,-2.74,;9.88,-1.62,;10.17,-.1,;11.64,.4,;11.93,1.91,;10.77,2.91,;11.06,4.43,;9.31,2.4,;9.02,.89,;7.63,-4.91,;8.06,-6.39,;6.98,-7.48,;5.49,-7.1,;4.43,-8.22,;5.06,-5.63,;6.14,-4.53,)|

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

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](N(CC(=O)Nc1ccc2C[C@@]3(Cc2c1)N(C)C(=O)NC3=O)C(=O)C(C)(C)C)c1cc(F)cc(F)c1 |r|

C[C@@H](N(CC(=O)Nc1ccc2C[C@@]3(Cc2c1)N(C)C(=O)NC3=O)C(=O)C(C)(C)C)c1ccccc1 |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]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|

C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@H]1C)c1cnc(C#N)c(n1)-c1cnn(C)c1 |r|

C[C@H](N(CC(=O)Nc1ccc2C[C@@]3(Cc2c1)N(C)C(=O)NC3=O)C(=O)C(C)(C)C)c1ccccc1 |r|

C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|

C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|

C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|

C[C@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|

C[C@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|

C[C@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|

C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r|

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|

Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1

Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C

Cc1ccc(cc1Nc1ncnc2n(ncc12)-c1ccccc1)C(=O)Nc1ccon1

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

Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12

Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1 |r|

Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1

Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1

Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1

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)c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)c2ccccc12 |t:4|

Cn1cc(Nc2nccc(n2)-c2ccc3[C@@H](CCN(Cc3c2)C2COC2)NC(=O)c2cn(nn2)C(C)(C)C)cn1 |r|

Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1

Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO

FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12

FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12

Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F

Fc1ccc(C(=O)NOCCCNCCOCCOCCOCCOCCOCCNc2ccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3c2)c(Nc2ccc(I)cc2F)c1F

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,)|

N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|

NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1

Nc1ccc(SC(=N)C(C#N)c2ccccc2C(F)(F)F)cc1

Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N

Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1

Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F

Nc1ncnc2n(CC3CCN(CC3)C(=O)C=C)cc(-c3ccc4OCOc4c3)c12

Nc1ncnc2n(C[C@H]3SSC[C@H]3O)nc(-c3ccc(Oc4ccccc4)cc3)c12 |r|

Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C

O=C(N1CCNCC1)c1ccc(\C=C\c2n[nH]c3ccccc23)cc1

OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|

OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O

OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|

Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1

Oc1ccc(cc1)C1=NN2C(S1)=NC(=O)\C(=C\c1ccc(O)c(O)c1)C2=N |c:13,t:8|

Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1