Compound Name

SMILES String

Brc1cccc(c1)-c1cc(C(=O)OCC(=O)N2CCN(CC2)C(=O)c2ccco2)c2ccccc2n1

C=c1[nH][nH]c(=O)c1=Cc1cn(nc1-c1ccccc1)-c1ccccc1 |w:7.8|

C=c1[nH][nH]c(=O)c1=Cc1cn(nc1-c1cccs1)-c1ccccc1 |w:7.8|

CC(=NNC(=O)c1cccc(Br)c1)c1ccccn1 |w:2.2|

CC(=O)Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)C(C)(C)C

CC(=O)SC(C[N+]([O-])=O)c1cn(C(C)=O)c2ccccc12

CC(C)(C)C(=O)C(Cl)C(=O)Nc1ccccc1

CC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl

CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(s2)[N+]([O-])=O)cc1

CC(C)(C)c1nnc(N=NCc2cc(Br)ccc2O)n(N)c1=O |w:8.7|

CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12

CC(C)(C)n1nc(-c2ccc(F)cc2)c2c(N)ncnc12

CC(Oc1ccc(Br)cc1)C(=O)Nc1nc(cs1)-c1ccccn1

CC(Oc1ccc(Cl)cc1)C(=O)NNC(=S)NC(=O)c1ccco1

CCCCCCCCn1sccc1=O

CCCCS(=O)(=O)\C=C/C=C\S(=O)(=O)CCCC

CCN1\C(Sc2ccccc12)=C\C(\C)=C\c1sc2ccccc2[n+]1CC

CCOC(=O)C(=C/c1cn(C)c2ccccc12)\[N+]([O-])=O

CCOC(=O)C(C(C(=O)OCC)C(=O)OCC)N1CCOCC1

CCOC(=O)COc1ccc2ccccc2c1\C=C\[N+]([O-])=O

CCOC(=O)CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1

CCOC(=O)c1c(C)oc2c1c(C(N1CCOCC1)c1cccnc1)c(O)c1ccccc21

CCOC(=O)c1c(C)oc2c1c(C(N1CCOCC1)c1ccncc1)c(O)c1ccccc21

CCOC(=O)c1cc(ccc1Cl)-c1ccc(\C=C2\C(=O)NC(=O)C(C#N)=C2C)o1 |c:26|

CCOc1ccc(NN=C(C#N)C(N)=O)cc1 |w:8.7|

CCOc1ccc(cc1)N1C(=S)NC(=O)C(=Cc2cccs2)C1=O |w:16.17|

CC[C@H](C)Cc1cn(nn1)[C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(O)=O)n1cc(CCCCCN)nn1

CC[C@H](C)Cc1cn(nn1)[C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n1cc(CCO)nn1

CCc1ccc2NC(=O)\C(=C/C(=O)c3cccs3)c2c1

CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(CC)c1=O

CCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccccc3[nH]2)c1=O

CN1CCN(CC1c1ccccc1)C(=O)c1cc(COc2c(F)cccc2F)on1

CNC(CC(=O)c1ccc(cc1)[N+]([O-])=O)C(Cl)(Cl)Cl

CNc1nc(N)c(c(Nc2cccc(F)c2)n1)[N+]([O-])=O

COc1cc(\C=C\[N+]([O-])=O)ccc1O

COc1ccc(NN=C(C#N)C(N)=O)cc1 |w:7.6|

COc1ccc(c(n1)S(=O)(=O)c1ccc(Cl)cc1)[N+]([O-])=O

COc1ccc(cc1)N1C(=S)NC(=O)C(=Cc2cccs2)C1=O |w:15.16|

COc1ccc2N(C)\C(Sc2c1)=C\C(=O)c1ccncc1

COc1ccc2n(C)c3nc(SC)nnc3c2c1

COc1cccc2cc(-c3nc4ccccc4o3)c(=O)oc12

COc1cccc2sc(Nc3nc(cs3)-c3ccccn3)nc12

CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1cccs1

CSc1nnc2c3cc(F)ccc3n(C)c2n1

C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1

C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1 |r|

C[C@]12C[C@@]1(C=O)C(C=O)=C[C@@H]1CC(C)(C)C[C@H]21 |c:9|

Cc1ccc(C=C2C(=O)NC(=S)N(C2=O)c2ccccc2F)s1 |w:5.4|

Cc1ccc(NC(=O)c2cc(ccc2Cl)N2C(=O)C=CC2=O)cc1C |c:19|

Cc1ccc(NC(=O)c2cc(ccc2N2CCOCC2)N2C(=O)C=CC2=O)cc1Cl |c:25|

Cc1ccc(NN2C(=O)C=C(C2=O)c2ccc(Cl)cc2)cc1 |c:9|

Cc1ccc(NN2C(=O)C=C(C2=O)c2ccccc2)cc1 |c:9|

Cc1ccc(NN=C(C#N)C(N)=S)c(C)c1 |w:6.5|

Cc1ccc(\C=C2\C(=O)ON=C2c2ccccc2)o1 |c:10|

Cc1ccc(\C=C\C(=O)c2ccccc(=O)c2O)c(C)c1

Cc1ccc(c(C)c1)S(=O)(=O)ON1C(=O)c2ccccc2C1=O

Cc1ccc(cc1)-c1nn(c2ncnc(N)c12)C(C)(C)C

Cc1ccc(cc1)S(=O)(=O)c1ccc(cn1)[N+]([O-])=O

Cc1ccc(cc1N=Cc1cc(Br)cc(Br)c1O)C(O)=O |w:7.7|

Cc1ccc(o1)C(=O)Nc1nc(cs1)-c1ccccn1

Cc1ccc2c(Cl)cc(Cl)c(O)c2n1

Cc1ccc2nc(Cl)c3nnnn3c2c1

Cc1cccc(C)c1NC(=O)C(Cl)C(=O)c1ccccc1

Cc1nn2c(nnc2c2ccccc12)-c1ccncc1

ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1

Cl[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-c2cc(\[#6]=[#6]-3/[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-3=O)ccc-12

Clc1ccc(-[#7]-[#6](=O)-[#8]\[#7]=[#6]-2\[#6]-[#6]-[#6]-[#6]-2)cc1

Clc1ccc(CC(=N)NOC(=O)c2cccs2)c(Cl)c1

Clc1ccc(NC(=O)c2cccc(c2)N2C(=O)C=CC2=O)c(Cl)c1 |c:18|

Clc1ccc(SCc2cc(=O)[nH]c(n2)-c2ccccn2)cc1

Clc1ccc(cc1)-c1ccc(\[#6]=[#6]-2\[#6](=O)-[#7]-[#6](=O)-[#7]-[#6]-2=O)o1

Clc1ccc(cc1)S(=O)(=O)c1snnc1C(=O)Nc1ccccc1

Clc1cccc(\C=C\C(=O)c2nc3ccccc3[nH]2)c1

Clc1ccccc1N1C(=O)c2sc3nc4ccccc4n3c2C1=O

Cn1c(Cl)cnc1\C=C\C(=O)c1cc(Cl)ccc1O

Cn1ncc(c(Cl)c1=O)S(=O)(=O)Cc1ccccc1

Cn1ncc2c(ON=C(N)c3ccc(cc3)C(C)(C)C)ncnc12 |w:7.6|

Fc1ccc(CN2C(=O)NC(=O)\C(=C/c3cccs3)C2=O)cc1

Fc1ccc(cc1)-c1cc(C(=O)OCC(=O)N2CCN(CC2)C(=O)c2ccco2)c2ccccc2n1

Fc1ccc(cc1)-c1nn(cc1C=c1c(=C)[nH][nH]c1=O)-c1ccccc1 |w:12.13|

NC(Cc1ccc(Cl)cc1)=NOC(=O)c1ccccc1 |w:10.11|

Nc1ccc(Br)c2C(=O)c3ccccc3C(=O)c12

O=C(C#Cc1ccccc1)c1ccco1

O=C(COC(=O)c1cc(nc2ccccc12)-c1ccccc1)N1CCN(CC1)C(=O)c1ccco1

O=C(CSC1=NS(=O)(=O)c2ccccc12)Nc1ccccc1 |t:4|

O=C(Nc1nc(cs1)-c1ccccn1)c1cc2ccccc2o1

O=C1C=C(C(=O)N1Nc1ccccc1)c1ccccc1 |c:2|

O=C1C=CC(=O)N1c1ccc(cc1)N1CCCCC1 |c:2|

O=C1C=CC(=O)N1c1cccc(c1)-c1ccccc1 |c:2|

Oc1c(cc(Cl)c2cccnc12)[N+]([O-])=O

Oc1cc(Br)ccc1C(=O)\C=C\c1ccccn1

Oc1ccc(Br)cc1C(=O)\C=C\c1ccccn1

Oc1ccc(cc1)N1C(=O)C=CC1=O |c:11|

Oc1ccccc1\C=C1/C(=O)Oc2ccccc2C1=O

[#6]-[#6]-[#6@H](-[#6])-[#6]-c1cn(nn1)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1nc(-[#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]C#C)nc(n1)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-n1cc(-[#6])nn1

[#6]-[#6]-[#6@H](-[#6])-[#6]-c1cn(nn1)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1nc(-[#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]C#C)nc(n1)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-n1cc(-[#6]-[#6]-[#8])nn1

[H]C12OC(CO)(C=C1)c1c(O)n(c(O)c21)-c1ccc(cc1)-c1ccccc1 |c:6,TLB:12:14:2:6.7,THB:9:8:2:6.7|

[O-][N+](=O)c1cc(Cl)c[c-](C[NH+]=Nc2ccccn2)c1=O |w:10.9|

[O-][N+](=O)c1cc(ccc1Sc1nc2ccccc2s1)S(=O)(=O)C(F)(F)F

[O-][N+](=O)c1ccc(=O)[c-](C[NH+]=Nc2ccccn2)c1 |w:10.9|

[O-][N+](=O)c1ccc(Sc2ccc(cc2)N2C(=O)C=CC2=O)cc1 |c:18|

[O-][N+](=O)c1ccc(nc1)S(=O)(=O)c1cccc(c1)C(F)(F)F

[O-][N+](=O)c1ccc(o1)C(=O)\C=C\c1cccc(c1)[N+]([O-])=O

[O-][N+](=O)c1cccc(c1)C(=O)C#Cc1ccccc1

[O-]c1[nH]c(=O)n(Cc2ccco2)c(=O)c1[CH+]c1ccc(o1)-c1cccc(c1)[N+]([O-])=O