Compound Name

SMILES String

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

c1cc2c(cc(c(c2nc1)O)I)Cl

Oc1c(I)cc(I)c2cccnc12

CCOC(=O)c1ccc(cc1)\N=C\c1nc(oc1OC(C)=O)-c1ccccc1

CCSc1nnc(NC(=O)c2ccccn2)s1

c1ccc(nc1)-c1cccc(n1)-c1ccccn1

FC(F)(F)S(=O)(=O)CCN(CCS(=O)(=O)C(F)(F)F)CC1CCCO1

O=c1n2ncnc2sc1=Cc1cccc2ccccc12

COc1cccc2sc(Nc3nc(cs3)-c3ccccn3)nc12

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

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

Cc1cccc(Nc2nc(cs2)-c2ccccn2)n1

O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc12 |t:3|

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

Clc1ccc(cc1)-c1nnc(NC(=O)c2ccccc2Br)o1

O=C(Nc1nc(cs1)-c1ccccn1)C1COc2ccccc2O1

COc1cccc(c1)C(=O)Nc1nnc(o1)-c1ccc(Cl)cc1

[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|

COc1ccccc1OCCCc1c(C)n[nH]c1C

CC(=O)c1ccc(N2CCN(CC2)C(=O)c2ccc(Br)cc2)c(F)c1

Clc1ccc2c(OC(=O)N3CCCCCC3)ccnc2c1

c1cc2c(ccc(c2nc1)O)[N+](=O)[O-]

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

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

Clc1cc(Cl)c2cccnc2c1OC(=O)c1ccco1

CC(C)(C)C(=O)C(=C/c1cccc(c1)[N+]([O-])=O)\n1cncn1

Cc1cccnc1Nc1nc(cs1)-c1ccccn1

Clc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2)c(Cl)c1

Clc1nss\c1=N\c1ccc(Cl)cc1

COc1ccc(cc1)C(C(C#N)C#N)c1c(C)[nH]n(C(N)=S)c1=O

COc1cc(C=c2c(=C)[nH]n(CCC#N)c2=O)c(Br)cc1OC(C)C |w:5.4|

COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccccc2)cn1 |w:11.11|

Fc1cccc(F)c1C(=O)OCn1ncc(Br)c(Br)c1=O

Fc1ccc(cc1)C(=O)OCn1ncc(Br)c(Br)c1=O

Cc1cccc2\C(=C\C(=O)c3cccs3)C(=O)Nc12

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

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

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

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

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

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

COc1cccc(C=CC(=O)c2c(O)cc(C)oc2=O)c1O |w:7.6|

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

CC1=NOC(=O)\C1=C/c1ccc(o1)-c1cc(Cl)ccc1Cl |t:1|

CCCCCCCCCC(N=O)c1ccccn1

Cc1ccc(cc1)C(=O)Oc1oc(nc1\C=N\c1ccc(Cl)cc1)-c1ccco1

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

NC(Cc1ccc(Cl)cc1)=NOC(=O)c1cccc2ccccc12 |w:10.11|

O=C(N1CCCc2ccccc12)c1ccc(s1)C(=O)N1CCCc2ccccc12

Cc1ccc(CN=Nc2ncc(Cl)cc2Cl)s1 |w:7.7|

Cc1ccsc1CN=Nc1ncc(Cl)cc1Cl |w:8.9|

Cc1ccc(cc1)C(=O)NNC(=S)NC(=O)COc1ccccc1

CCOC(=O)CSC1=NC(=O)\C(S1)=C/c1ccc(Cl)cc1 |t:7|

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

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

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

CCCOc1ccc(cc1)C(=O)NNC(=S)NC(=O)CC

[O-][N+](=O)c1cc(cc(c1Oc1ccc2c3CCCCc3c(=O)oc2c1)[N+]([O-])=O)C(F)(F)F

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

O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1

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

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

COC(=O)C(=C\c1c[nH]c2ccccc12)\[N+]([O-])=O

Cc1cc(C)c(C)c(c1C)S(=O)(=O)ON1C(=O)c2ccccc2C1=O

Cc1cc(C)c(cc1C)S(=O)(=O)ON1C(=O)c2ccccc2C1=O

Cc1ccc(NC(=O)c2ccc(Cl)c(c2)N2C(=O)C=CC2=O)cc1 |c:19|

Clc1ccc(CC(=N)NOC(=O)c2cccs2)cc1Cl

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

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

O=C1NC(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N1c1ccccc1 |w:6.6|

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

[O-][N+](=O)c1ccccc1-c1ccc([CH+]c2c([n-]oc2=O)-c2ccccc2)o1

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

[O-][N+](=O)c1cccc(c1)C(=O)Oc1c(Cl)cc(Cl)c2cccnc12

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

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

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

[#6]-c1ccc(-[#7]-[#6](=O)-[#8]\[#7]=[#6]-2\[#6]-[#6]-[#6]-[#6]-2)cc1

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

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

COc1cccc(CN=Nc2ncc(cc2Cl)C(F)(F)F)c1O |w:9.9|

Cc1ccccc1N=Nc1ccc(O)c2ncccc12 |w:7.7|

Cc1cccc(c1)N=Nc1ccc(O)c2ncccc12 |w:7.7|

O=C1C=CC(=O)N1N(c1ccccc1)c1ccccc1 |c:2|

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

COc1ccc(cc1)C(=O)NC(=S)NNC(=O)c1cnccn1

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

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

CC(=C)c1cc(O)c(C)cc1NOS(=O)(=O)c1ccccc1

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

Cc1cccc(c1)C(=O)NC(=S)NNC(=O)Cc1ccccc1

Clc1cccc(CN2COc3c(C2)cc(Cl)c2cccnc32)c1

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

COc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1O |w:7.7|

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

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

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

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

c1cc(ccc1N2C(=O)C=CC2=O)O

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

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

[O-][N+](=O)c1cc(\C=C\C(=O)c2cccnc2)ccc1Cl

COc1ccc(cc1)C(=O)NNC(=S)NC(=O)\C=C\c1cccs1

COc1ccc(cc1)N1C(=O)C(Cl)=C(Oc2cccc(OC)c2)C1=O |t:13|

CCCCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1

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

Cc1ccc(C=C2C(=O)NC(=S)N(C2=O)c2ccc(F)cc2)s1 |w:5.4|

O=C1ON=C(\C1=C\c1ccco1)c1ccccc1 |c:3|

CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(cc1)-c1ccccc1

COc1ccc(N2CCN(CC2)C(=O)c2ccc(Br)cc2)c(c1)[N+]([O-])=O

CCOc1ccc(cc1)C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O

Fc1ccc(cc1)C(=O)NC(=S)NNC(=O)c1cnccn1

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

CCOC(=O)CSC1=NC(=O)\C(S1)=C\c1ccc(Br)cc1 |t:7|

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

Cc1ccc2nc(Cl)c3nnnn3c2c1

Oc1cc(cc2cccnc12)[N+]([O-])=O

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

FC(F)(F)c1nc([nH]c(=O)c1Br)-c1ccccn1

COc1ccc(cc1)C1=CC(=O)N(Nc2ccccc2)C1=O |t:9|

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

N=C1S\C(=C/c2ccco2)C(=O)N1c1nccs1

Cc1cc(ccc1[N+]([O-])=O)C(=O)Nc1nc(cs1)-c1ccccn1

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

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

Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccccc1F |(3.56,1.65,;5.09,1.81,;6.12,.66,;7.53,1.29,;8.87,.52,;10.2,1.29,;8.87,-1.02,;10.2,-1.79,;10.2,-3.33,;8.87,-4.1,;11.53,-4.1,;12.87,-3.33,;14.2,-4.1,;14.2,-5.64,;12.87,-6.41,;11.53,-5.64,;10.2,-6.41,;7.37,2.82,;8.52,3.85,;5.86,3.14,;5.24,4.55,;3.71,4.71,;3.08,6.12,;3.99,7.36,;5.52,7.2,;6.14,5.8,;7.67,5.63,)|

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

Oc1ccc(Br)cc1\C=C\C(=O)c1ccco1

CC(=C)c1cc(NOS(=O)(=O)c2ccccc2)c(C)cc1O

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

CCCOc1ccc(cc1)C(=O)NNC(=S)NC(=O)c1ccco1

COc1ccc(cc1)N=Nc1ccc(O)c2ncccc12 |w:8.8|

Cn1c(Cl)cnc1\C=C\C(=O)c1ccccc1O

CN(C)CCNc1c(Cc2ccccc2)c(C)c(C#N)c2nc3ccccc3n12

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

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

[O-][N+](=O)c1ccc(cc1)\[NH+]=N\[c-]1c(Cl)cc(=O)cc1Cl

Oc1ccc2ccccc2c1N=Nc1nccs1 |w:11.12|

COc1cc(SSc2cc(OC)cc(c2N)[N+]([O-])=O)c(N)c(c1)[N+]([O-])=O

O=C1ON=C(\C1=C/c1ccco1)c1ccccc1 |c:3|

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

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

Cc1ccc(\C=C2/C(=O)ON=C2c2ccc(C)cc2)o1 |c:10|

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

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

COc1ccc(\C=C\C(=O)NC(=S)NNC(=O)c2cnccn2)cc1

Oc1ccc2[C@H](c3c(O)c4ccccc4oc3=O)c3c(Oc2c1)c1ccccc1oc3=O

[#6]-[#7]1-[c+]2cccccc2-[#16]C11[#6](=[#6]\[#6](-[#6]=[#6]1-[#7+](-[#8-])=O)=[#7+](\[#8-])-[#8-])-[#7+](-[#8-])=O |c:13,16|

Fc1ccc(\C=C\C(=O)NC(=S)NNC(=O)c2cnccn2)cc1

Clc1ccc(cc1)C(=O)NC(=S)NNC(=O)c1cnccn1

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

COc1ccc(c(n1)S(=O)(=O)c1ccccc1)[N+]([O-])=O

O=C(c1ccccc1)c1ccccc1N1C(=O)C=CC1=O |c:19|

Cc1ccc(cc1)S(=O)(=O)c1nc(C)c(c(C)c1C#N)[N+]([O-])=O

Cc1nc(c(C#N)c(C)c1[N+]([O-])=O)S(=O)(=O)c1ccccc1

COc1cc(N2C(=O)C=CC2=O)c(OC)cc1Cl |c:8|

O=S(=O)(c1cccs1)c1nccnc1C#N

CSC1=NS(=O)(=O)c2c(C)nn(C)c2S1 |t:2|

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

Cc1nc(c(s1)C(=O)Sc1ccc(Cl)cc1)C(F)(F)F

Cc1nc([nH]c(=S)c1Cl)-c1ccccn1

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

CC(=NNC(=O)c1ccc(cc1)C(C)(C)C)c1ccccn1 |w:2.2|

CN1C(=S)NC(=O)\C(=C/c2sccc2C)C1=O

COc1ccc(cc1)C(=O)\C=C1\C(=O)Nc2ccccc12

Cc1ccc(cc1)C(=O)Sc1cccccc1=O

Cc1[nH]n(-c2ccccc2)c(=O)c1C(C(C#N)C#N)c1ccccc1[N+]([O-])=O

O=C(\C=C1\C(=O)Nc2ccccc12)c1ccccc1

COc1ccc(\C=C2/C(=O)ON=C2c2ccccc2)cc1 |c:11|

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

Cc1cc(O)c(C(=O)C=Cc2ccc(Cl)cc2)c(=O)o1 |w:8.7|

CC(C)Oc1ccc(cc1)C(=O)\C=C1\C(=O)Nc2ccccc12

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

Oc1c2Oc2c(O)c2ccccc12

Cc1ccc(cc1)S(=O)(=O)c1ncccc1[N+]([O-])=O

Nc1ccccc1C#CC(=O)c1ccccc1

COc1ccc[c-](C[NH+]=Nc2ccc(cn2)[N+]([O-])=O)c1=O |w:8.7|

Oc1ccc(Br)cc1CN=Nc1ccccn1 |w:9.9|

COc1ccccc1N=Nc1ccc(O)c2ncccc12 |w:8.8|

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

O=C(C#Cc1ccccc1)c1ccco1

CN1CCN(CC1)C(c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1O

Cc1ccc(\C=C2\SC(=S)N(C3CCCCC3)C2=O)o1

CN1CCN(CC1)C(c1ccc(cc1)C(F)(F)F)c1ccc2cccnc2c1O

COc1cccc(c1)N=Nc1ccc(O)c2ncccc12 |w:8.8|

CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

CC(=NNC(=O)c1cc2ccccc2cc1O)c1ccccn1 |w:2.2|

Cn1c2ccccc2c(O)c(C(=O)NNC(=O)c2ccc(Br)cc2)c1=O

Cc1cc(ccc1F)S(=O)(=O)ON1C(=O)c2ccccc2C1=O

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

CCc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)c(Br)c1

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

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

OC(=O)\C=C\C(=O)c1ccc-2c(CCc3ccccc-23)c1

CC(Oc1cccc(Cl)c1)C(=O)Nc1nc(cs1)-c1ccccn1

Fc1ccc(OCC(=O)Nc2nc(cs2)-c2ccccn2)c(Cl)c1

Clc1cccc(OCC(=O)Nc2nc(cs2)-c2ccccn2)c1

CC1=CC(=O)N(C(=C1)C2CCCCC2)O

CCc1cc(sc1C)C(=O)Nc1nc(cs1)-c1ccccn1

On1ccccc1=S

Cc1c(oc2ccccc12)C(=O)Nc1nc(cs1)-c1ccccn1

Cc1ccc(O)c(c1)N=Nc1nccs1 |w:8.8|

CCCCCCCCn1sccc1=O

CCc1sc(cc1C)C(=O)Nc1nc(cs1)-c1ccccn1

Cn1cccc1C(=O)Nc1nc(cs1)-c1ccccn1

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

COc1cccc2c(Cl)c(CCCl)c(C)nc12

CCC(C)Nc1nc(N)c(c(Nc2cc(OC)ccc2OC)n1)[N+]([O-])=O

CCC(C)Nc1nc(N)c(c(Nc2ccccc2OC)n1)[N+]([O-])=O

NC(=O)c1ccnc2c(O)cccc12

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

c1cc2c(ccc(c2nc1)O)Cl