Compound Name

SMILES String

CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1

OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1

Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12

CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12

COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O |r|

CN(C)CCCN1c2ccccc2CCc2ccccc12

CCCCNc1ccc(cc1)C(=O)OCCN(C)C

[#6]-[#7](-[#6])-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12

CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1

CC(N)COc1c(C)cccc1C

COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C |r|

C1C(C2=NCCN2)C1(c1ccccc1)c1ccccc1 |t:2|

CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:8|

COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O |c:13,t:10|

Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1

NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO |r,t:1,TLB:13:12:16:6.7.5,18:11:16:6.7.5,18:6:16:11.10.12,19:18:7:16.14.5,20:18:7:16.14.5,THB:12:11:7:16.14.5,3:5:16:11.10.12|

FC(F)(F)c1ccc(CN2C(=O)[C@@]3(COc4cc5OCOc5cc34)c3ccccc23)o1

CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(C2)C(c2ccccc2)c2ccccc2)cc1F

Fc1cc(OCC23CC4CC(CC(C4)C2)C3)c(cc1C(=O)NS(=O)(=O)C1CC1)C1CC1 |TLB:15:6:13:9.10.11,THB:5:6:13:9.10.11,15:10:13:6.14.7,14:6:9:13.12.11,14:12:9:6.15.7|

Fc1cc(OCC23CC4CC(CC(C4)C2)C3)c(cc1C(=O)NS(=O)(=O)N1CCCC1)C1CC1 |TLB:15:6:13:9.10.11,THB:5:6:13:9.10.11,15:10:13:6.14.7,14:6:9:13.12.11,14:12:9:6.15.7|

Fc1cc(OCC23CC4CC(CC(C4)C2)C3)c(cc1C(=O)NS(=O)(=O)N1CCOCC1)C1CC1 |TLB:15:6:13:9.10.11,THB:5:6:13:9.10.11,15:10:13:6.14.7,14:6:9:13.12.11,14:12:9:6.15.7|

CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F |TLB:25:16:23:19.20.21,THB:15:16:23:19.20.21,25:20:23:16.24.17,24:16:19:23.22.21,24:22:19:16.25.17|

CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC2(CC2)CC1

Fc1cc(OCC23CC4CC(CC(C4)C2)C3)c(cc1C(=O)NS(=O)(=O)N1CCC1)C1CC1 |TLB:5:6:9:13.12.11,15:6:13:9.10.11,THB:15:10:13:6.14.7,14:6:9:13.12.11,14:12:9:6.15.7|

COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|

[H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]2([H])CCCN2C(=O)[C@@]([H])(NC3=O)[C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|

NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22NC(=N)N[C@@H]12 |r|

[H][C@]12CSSC[C@]3([H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSSC[C@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC3=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N2)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O |r|

C(C1CC1)N1CC2CN(CC3CC3)CC(C1)C21CCCC1 |THB:9:8:16:4.5.15|

COc1cc(c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)-c1cc(F)cc(Cl)c1 |(-1.33,-5.39,;,-4.62,;1.33,-5.39,;1.33,-6.93,;2.67,-7.7,;4,-6.93,;5.33,-7.7,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-5.25,3.22,;-4.77,4.68,;-3.23,4.68,;-2.76,3.22,;2.67,-9.24,;1.33,-10.01,;1.33,-11.55,;,-12.32,;2.67,-12.32,;4,-11.55,;5.33,-12.32,;4,-10.01,)|

F[C@H]1CCN(C1)C(=O)c1ccc2cc(Oc3ccc(cn3)C(F)(F)F)ccc2n1

F[C@@H]1CCN(C1)C(=O)c1ccc2cc(Oc3ccc(cn3)C(F)(F)F)ccc2n1

FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)NC2CC(F)(F)C2)nc1

FC(F)(F)CN1CCN(CC1)C(=O)c1ccc2cc(Oc3ccc(cn3)C(F)(F)F)ccc2n1

CN1CCN(CC1)C(=O)c1ccc2cc(Oc3ccccn3)ccc2n1

FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)NC2CCC2)nc1

FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCC2)nc1

FC1CC(C1)NC(=O)c1ccc2cc(Oc3ccc(cn3)C(F)(F)F)ccc2n1 |(11.22,-4.94,;9.89,-4.17,;9.49,-2.68,;8,-3.08,;8.4,-4.57,;6.67,-2.31,;5.33,-3.08,;5.33,-4.62,;4,-2.31,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-2.67,,;-4,-.77,;-4,-2.31,;-5.33,-3.08,;-6.67,-2.31,;-6.67,-.77,;-5.33,,;-8,-3.08,;-9.34,-3.85,;-7.23,-4.41,;-8.77,-1.75,;-1.33,-2.31,;,-3.08,;1.33,-2.31,;2.67,-3.08,)|

FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CC(F)(F)C2)nc1

FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)nc1

FC(F)(F)S(=O)(=O)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)cc1

CC(=O)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)cc1

O=C(N1CCNCC1)c1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1

FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCCC2)nc1

FC(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)nc1

Fc1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)nc1

FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N[C@@H]2CCOC2=O)nc1

FC(F)(F)C1CN(CCN1)C(=O)c1ccc2cc(Oc3ccc(cn3)C(F)(F)F)ccc2n1

CS(=O)(=O)C1CN(C1)C(=O)c1ccc2cc(Oc3ccc(cn3)C(F)(F)F)ccc2n1

O[C@H]1C[C@H](C1)NC(=O)c1ccc2cc(Oc3ccc(cn3)C(F)(F)F)ccc2n1 |wU:1.0,3.5,(11.12,-1.96,;9.78,-1.19,;8.3,-1.59,;7.9,-.1,;9.38,.3,;6.56,.67,;5.23,-.1,;5.23,-1.64,;3.9,.67,;3.9,2.21,;2.56,2.98,;1.23,2.21,;-.11,2.98,;-1.44,2.21,;-2.77,2.98,;-4.11,2.21,;-4.11,.67,;-5.44,-.1,;-6.77,.67,;-6.77,2.21,;-5.44,2.98,;-8.11,-.1,;-9.44,-.87,;-7.34,-1.43,;-8.88,1.23,;-1.44,.67,;-.11,-.1,;1.23,.67,;2.56,-.1,)|

FC(F)(F)c1cnc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)cn1

FC(F)(F)c1cnc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)nc1

FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)cc1

FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)NC2CCOC2)nc1

FC(F)(F)c1ccnc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)c1

FC(F)(F)c1cccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)n1

CS(=O)(=O)CCNC(=O)c1ccc2cc(Oc3ccc(cn3)C(F)(F)F)ccc2n1

CC(C)(N1CCC(COc2cc(F)c(cc2C2CC2)C(=O)NS(C)(=O)=O)CC1)c1cc(Cl)cc(Cl)c1

CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(CC2)C(=O)c2cc(Cl)cc(Cl)c2)cc1F

FC(F)(F)Oc1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCNCC2)nc1

CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccccc3)CC2)cc1F

CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1F

CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F

CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(ccc3Cl)C(F)(F)F)CC2)cc1F

CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(Cc3ccccc3)C2)cc1F

C[C@@H](N1CCC(COc2cc(F)c(cc2C2CC2)C(=O)NS(C)(=O)=O)CC1)c1cc(Cl)cc(Cl)c1 |r|

C[C@H](N1CCC(COc2cc(F)c(cc2C2CC2)C(=O)NS(C)(=O)=O)CC1)c1cc(Cl)cc(Cl)c1 |r|

CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1F

Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1

FC(F)(F)c1cccc(c1)-c1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc2ncns2)c(c1)-c1ccnc(CNCCC2CCNCC2)c1

C[C@@H](N1CC[C@H](C1)n1nc(C)c2cc(C(=O)NS(=O)(=O)C3CC3)c(F)cc12)c1cc(Cl)cc(Cl)c1 |r|

NC(=O)[C@@H]1CC[C@@H](N1)c1ccc(OCc2ccccc2F)cc1 |r|

CSCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC3=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2)NC(=O)[C@@H](N)CC(O)=O |r|

CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC3=O)C(=O)N2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O |r|

[H][C@@]12NC(=N)N[C@]11N(C[C@H](NC(=O)c3cccc4c3CCC4(C)C)C1(O)O)C(=N)N[C@H]2CN1C(=O)CCC1=O |r|

[H][C@@]12NC(=N)N[C@]11N(CCC1(O)O)C(=N)N[C@H]2COC(C)=O |r|

Fc1cc(OCC23CC4CC(CC(C4)C2)C3)c(cc1C(=O)NS(=O)(=O)C1COC1)C1CC1 |THB:11:10:7:13.12.14,11:12:9.10.15:7,14:12:9:15.6.7,14:6:9:13.11.12|

CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1F

[H][C@@]12NC(=N)N[C@]11N(C[C@H](NC(=O)c3cccc4CCCCc34)C1(O)O)C(=N)N[C@H]2CN1C(=O)CCC1=O |r|

O=c1ccc2cc(ccc2n1CCN1CCCCC1)-c1ccc(cc1)C#N

O=C(Cn1c2ccc(cc2ccc1=O)-c1ccc(cc1)C#N)N1CCCCC1

O=c1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1CCN1CCCCC1

N#Cc1ccc(Oc2ccc3nc(OCCN4CCCCC4)ccc3c2)cc1

O=C(COc1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1)N1CCCCC1

O=C(COc1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1)N1CCOCC1

O=C(COc1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1)N1CCNCC1

CN1CCN(CC1)C(=O)COc1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1

O=C(COc1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1)N1CCNC(=O)C1

O=C(COc1ccc2cc(Oc3ccccn3)ccc2n1)N1CCCCC1

O=C(COc1ccc2cc(Oc3ccccn3)ccc2n1)N1CCNCC1

NC(=O)CNC(=O)COc1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1

CN1CCN(CC1)C(=O)COc1ccc2cc(Oc3ccccn3)ccc2n1

O=C(COc1ccc2cc(Oc3ccccn3)ccc2n1)N1CCNC(=O)C1

NC(=O)CNC(=O)COc1ccc2cc(Oc3ccccn3)ccc2n1

FC(F)(F)c1ccc(Oc2ccc3nc(OCC(=O)N4CCCCC4)ccc3c2)nc1

FC(F)(F)c1ccc(Oc2ccc3nc(OCC(=O)N4CCNCC4)ccc3c2)nc1

CN1CCN(CC1)C(=O)COc1ccc2cc(Oc3ccc(cn3)C(F)(F)F)ccc2n1

FC(F)(F)c1ccc(Oc2ccc3nc(OCC(=O)N4CCNC(=O)C4)ccc3c2)nc1

O=C(N1CCNCC1)c1ccc2cc(OCc3ccc(cc3)C#N)ccc2n1