Compound Name

SMILES String

C1Cc2nc3ncnn3c(Nc3ccccc3)c2C1

CC(=NNC(=O)c1cc(O)c(O)c(O)c1)c1ccc(cc1)[N+]([O-])=O |w:2.2|

CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN

CC(=O)N1CC[n+]2c1scc2-c1ccc(cc1)[N+]([O-])=O

CC(=O)Nc1ccccc1-c1nc2ccc(cc2[nH]c1=O)C(=O)N1CCN(CC1)c1cc(C)ccc1C

CC(=O)Nc1nc2c(C)c(Cl)ccc2s1

CC(=O)OCCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O

CC(=O)[NH+]=C(N)[N-]c1nc2cc(ccc2o1)[N+]([O-])=O |w:3.2|

CC(C)(C)NC(=O)COC(=O)c1ccc(Cl)nc1

CC(C)(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1 |t:15|

CC(C)(C)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1

CC(C)C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1

CC(C)CCOc1cccc(OCC(O)=O)c1

CC(C)Sc1nc2ccc(cc2s1)-n1c(O)c2CCCCc2c1O

CC(Cc1ccccc1)=NNC(=O)CNC(=O)c1ccccc1Br |w:9.10|

CC(NC(=O)c1sc2cc(ccc2c1Cl)[N+]([O-])=O)C(C)(C)C

CC1(C)CCC(C)(C)NC(=S)N1

CC1(C)NC(=O)N(CC(=O)Nc2nc(cs2)-c2ccc(F)cc2)C1=O

CC1CC(C)CN(C1)C(=O)\C=C\c1ccc(s1)[N+]([O-])=O

CC1CCN(CC1)c1ccccc1N

CC1CCN(CCCn2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc3c2=O)CC1

CC1CN(CCN1)c1ccc(cc1Cl)[N+]([O-])=O

CC1CN(CCN1c1cccc(C)c1)C(=O)COc1nsc2nc(C)cc(C)c12

CC1CN(CCN1c1cccc(C)c1)C(=O)Cn1sc2nc(C)cc(C)c2c1=O

CCC(=O)NC(c1ccc(C)cc1)c1cc([N+]([O-])=O)c2cccnc2c1O

CCC(=O)NC1=C(Cl)C(=O)C(NC(=O)CC)=C(Cl)C1=O |c:5,t:15|

CCC(C)(C)NC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccccc1OC)c1cccn1C

CCCCn1c(n[nH]c1=S)-c1csc(c1)C(C)C

CCCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c12 |c:12|

CCCNC(=O)Cn1sc2nc(C)cc(C)c2c1=O

CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(=O)[nH]c1=O

CCN(CC)CCNc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1

CCN(CC)S(=O)(=O)c1cccc(c1)-c1n[nH]c(=S)n1N=Cc1ccc(cc1)C(=O)OC |w:20.21|

CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)NN=Cc1ccc(O)c(O)c1O |w:17.17|

CCN(CC)c1ccc(NC(=O)Cn2c(nc3ccccc23)C(C)NC(=O)c2ccc(C)cc2)cc1

CCN(CC)c1nc(N)nc(n1)N(c1ccccc1)c1ccccc1

CCN1CCN(CC1)c1cc(N2CCCC2)c(F)cc1[N+]([O-])=O

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

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

CCN=c1scc(C)n1N=Cc1ccc(O)c(O)c1O |w:9.9,2.1|

CCNc1ccc2noc3-c4ccccc4C(=O)c1c23

CCOC(=O)C(C(=O)Nc1ccccc1Cl)C1=NC(C)(C)Cc2ccccc12 |t:17|

CCOC(=O)C1C(C(C(=O)OCCNC(=O)c2cccnc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |c:25,t:22|

CCOC(=O)C1CCCN(C1)C(=O)Cn1sc2nc(C)cc(C)c2c1=O

CCOC(=O)C1CCN(CC1)S(=O)(=O)Cc1ccc(Cl)cc1

CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1

CCOC(=O)Cc1csc(NC(=O)CSc2nnc(o2)-c2ccc(F)cc2)n1

CCOC(=O)N1CN(CN(C1)C(=O)OCC)C(=O)OCC

CCOC(=O)NN=C1C(=O)N(C)c2ccccc12 |w:6.5|

CCOC(=O)c1c(C)c(sc1NC(=O)c1cc(on1)-c1ccc(O)cc1)C(C)=O

CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C

CCOC(=O)c1sc(Nc2nc3cc4OCOc4cc3s2)cc1C

CCOC(=O)c1sc(nc1O)-c1cccc(c1)C(F)(F)F

CCOc1ccc(cc1)S(=O)(=O)NC1CCCCCC1

CCOc1ccc(cc1C)-c1nn(cc1C=C1SC(N)=NC1=O)-c1ccccc1 |w:15.16,c:21|

CCOc1cccc2cc(-c3nnc(NCc4ccc5OCOc5c4)s3)c(=O)oc12

CCOc1ccccc1-c1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc12 |(13.35,3.58,;13.35,2.04,;12.01,1.27,;10.68,2.04,;10.68,3.58,;9.35,4.35,;8.01,3.58,;8.01,2.04,;9.35,1.27,;9.35,-.27,;10.68,-1.04,;12.06,-.22,;13.45,-1.01,;14.78,-.24,;13.45,-2.62,;14.78,-3.39,;12.06,-3.41,;10.68,-2.58,;9.35,-3.35,;8.01,-2.58,;6.63,-3.41,;5.24,-2.62,;3.91,-3.39,;5.24,-1.01,;3.91,-.24,;6.63,-.22,;8.01,-1.04,)|

CCS(=O)(=O)c1cc(c(Sc2ccccc2NC(C)=O)s1)[N+]([O-])=O

CCSc1ccccc1C(=O)NCc1cccnc1

CCc1c(C#N)c(=S)[nH]c(C)c1C(=O)Nc1ccccc1

CCc1nccn1S(=O)(=O)c1cc(OC)c(Cl)cc1OC

CN(C)S(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O

CN(C)[C@H]1C2CC3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)NCN2CCCC2)C1=O

CN(C)c1ncc(s1)C1=C(Cl)C(=O)C(N2CCCC2)=C(Cl)C1=O |c:9,t:20|

CN1C(=O)CSc2ccc(NC(=O)N3CCC(CC3)N3CCCCC3)cc12

CN1CCN(CC1)C1=C(Cl)C(=O)C(c2cnc(s2)N2CCCCC2)=C(Cl)C1=O |c:8,t:26|

CN=c1scc(C)n1N=Cc1ccc(O)c(O)c1O |w:8.8,1.0|

CNC(=O)c1ccccc1Sc1ccccc1CO

CNc1nc(Cl)nc(Sc2nc(C)cc(C)n2)n1

COC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F

COC(=O)C1(Cc2ccccc2)NC(C2C1C(=O)N(C)C2=O)c1ccc(F)cc1

COC(=O)CCC(=O)Nc1sc(C)c(C)c1C(N)=O

COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(C)=O

COC(=O)c1c(C)c(C)sc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1

COC(=O)c1c(ncn1CC(O)COc1ccccc1)C(=O)NCc1ccccc1

COC(=O)c1cc(C)sc1NC(=O)c1cccnc1

COC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1ccc(C)cn1

COC(=O)c1ccccc1OCCCCN1CC(C)OC(C)C1

COC(OC)c1ccnc(n1)-c1ccc(OC(=O)c2cccs2)cc1

COCCCNC(=O)c1ccc2C(=O)c3ccccc3-c3onc1c23

COc1cc(OC)cc(c1)-c1n[nH]c(=S)n1-c1ccc2OCOc2c1

COc1ccc(Br)cc1CN=Nc1cccc(c1)C(O)=O |w:11.12|

COc1ccc(NC(=O)Nc2cc(C)ccc2OC(F)F)c(OC)c1

COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1

COc1ccc(cc1)C1=CC(=O)C=CC1=O |c:13,t:9|

COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-n1cccc1

COc1ccc(cc1OC)S(=O)(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O

COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3C)cc2c1

COc1cccc(NC(=O)Nc2cc(C)ccc2OC)c1

COc1cccc(c1)C(=O)NCCOc1cc(C)cc(C)c1

COc1ccccc1-n1c(n[nH]c1=S)-c1cc([nH]n1)-c1ccco1 |(3.08,-1.56,;4.41,-.79,;5.75,-1.56,;5.75,-3.1,;7.08,-3.87,;8.41,-3.1,;8.41,-1.56,;7.08,-.79,;7.08,.75,;8.33,1.66,;7.85,3.12,;6.31,3.12,;5.84,1.66,;4.37,1.18,;9.79,1.18,;10.27,-.28,;11.81,-.28,;12.28,1.18,;11.04,2.09,;12.71,-1.53,;14.25,-1.53,;14.73,-2.99,;13.48,-3.9,;12.24,-2.99,)|

COc1ccccc1-n1c(n[nH]c1=S)-c1ccccc1 |(3.08,-1.57,;4.41,-.8,;5.75,-1.57,;5.75,-3.11,;7.08,-3.88,;8.41,-3.11,;8.41,-1.57,;7.08,-.8,;7.08,.74,;8.33,1.64,;7.85,3.11,;6.31,3.11,;5.84,1.64,;4.37,1.17,;9.79,1.17,;10.11,-.34,;11.58,-.81,;12.72,.22,;12.4,1.72,;10.94,2.2,)|

COc1ccccc1-n1c(n[nH]c1=S)-c1cn(C)nc1C |(3.08,-1.57,;4.41,-.8,;5.75,-1.57,;5.75,-3.11,;7.08,-3.88,;8.41,-3.11,;8.41,-1.57,;7.08,-.8,;7.08,.74,;8.33,1.64,;7.85,3.11,;6.31,3.11,;5.84,1.64,;4.37,1.17,;9.79,1.17,;10.27,-.3,;11.81,-.3,;12.71,-1.54,;12.28,1.17,;11.04,2.07,;11.04,3.61,)|

COc1ccccc1C=NNC(=O)c1ccc(cc1)-c1ccccc1 |w:9.10|

COc1ccccc1CCNC(=O)CSc1nnc2ccc(nn12)-c1cccnc1

CSc1nc(N)nc(n1)C1CC1

C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C

C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@H](C)c1ccccc1)C(=O)OC(C)(C)C

Cc1[n-]n(-c2ccccc2)c(=S)c1\C=[NH+]\c1cccc(c1)[N+]([O-])=O

Cc1[nH]n(-c2ccccc2)c(=S)c1C=NCCCN=Cc1c(C)[nH]n(-c2ccccc2)c1=S |w:14.16,18.19|

Cc1c(Cl)cccc1NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O

Cc1c(NC(=S)NC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C

Cc1c(nnn1-c1ccc(Cl)cc1)-c1n[nH]c(=S)n1-c1ccc(Br)cc1

Cc1cc(C)c2c(N)c(sc2n1)C(=O)NC1CCCC1

Cc1cc(C)c2c(n1)sn(CC(=O)Nc1ccc(Cl)cc1)c2=O

Cc1cc(C)c2c(n1)sn(CC(=O)Nc1cccc(F)c1)c2=O

Cc1cc(C)cc(c1)N(CC(=O)NCCSCc1ccccc1)S(C)(=O)=O

Cc1cc(Cl)ccc1\N=c1\ssnc1Cl

Cc1cc(Cl)nc(N)n1

Cc1cc(NC(=O)C2CCC2)n(n1)-c1ccccn1

Cc1cc(n[nH]1)-c1n[nH]c(=S)n1[N-][CH+]c1cc(ccc1Cl)[N+]([O-])=O

Cc1cc(no1)C(=O)N1CCN(CCc2ccccc2)CC1

Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)cc1Cl

Cc1ccc(NC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c(Cl)c1

Cc1ccc(cc1)-n1sc(=O)n(Cc2ccc(F)cc2)c1=O

Cc1ccc(cc1)N(C(=O)Nc1ccccc1)C1=NCCC1 |t:19|

Cc1ccc(cc1)N1C(=O)C2C(C1=O)(c1ccccc1)C2(c1ccccc1)c1ccccc1

Cc1ccc(cc1S(=O)(=O)N1CCCCC1)-n1sc2ccccc2c1=O

Cc1cccc(c1)C(=O)NNC(=O)C1CCCO1

Cc1ccccc1-n1c(n[nH]c1=S)-c1ccncc1 |(3.12,-.8,;4.46,-1.57,;4.46,-3.11,;5.79,-3.88,;7.12,-3.11,;7.12,-1.57,;5.79,-.8,;5.79,.74,;7.04,1.64,;6.56,3.11,;5.02,3.11,;4.54,1.64,;3.08,1.17,;8.5,1.17,;8.82,-.34,;10.29,-.81,;11.43,.22,;11.11,1.72,;9.65,2.2,)|

Cc1ccccc1-n1sc2cc(F)ccc2c1=O

Cc1n[nH]c(=S)n1-c1ccc(C)cc1

Cc1nc2ccccc2n1Cc1n[nH]c(=S)n1-c1ccc(C)cc1

Cc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)s1

ClC1=C(N2CCCCC2)C(=O)C(Cl)=C(c2cnc(s2)N2CCCCC2)C1=O |c:1,t:13|

Clc1ccc(NC(=O)OCCNC(=O)c2ccncc2)cc1Cl

Clc1ccccc1Cn1nnc2c(NCCN3CCOCC3)ncnc12

Clc1ccccc1NC(=O)CSc1nnc(o1)-c1ccncc1

Cn1c(NCc2cc(Br)ccc2O)nc2ccccc12

Cn1c(SCC(=O)N2CCCC2=O)nc2ccccc12

Cn1c2nc(N)cc(O)c2c(=O)n(C)c1=O

Cn1nc(c(c1NC(=O)c1ccco1)-c1ccc(F)cc1)C(F)(F)F

FC(F)(F)c1cccc(NC(=O)CNC(=O)c2ccccc2)c1

Fc1cccc(Cl)c1C=Nn1c(n[nH]c1=S)-c1cccnc1 |w:9.10|

Fc1ccccc1C=NNS(=O)(=O)c1ccccc1 |w:8.9|

Fc1ccccc1NC(=O)CSc1nnc(o1)-c1ccccc1

N=C1N(Cc2ccccc12)NC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1

NC(=O)C1CCN(CC1)C(=O)Nc1csc2ccccc12

NC(=O)Cc1ccc2sc(nc2c1)-c1ccccc1

NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1

NS(=O)(=O)c1ccc(CNC(=O)\C=C\c2ccco2)cc1

NS(=O)(=O)c1ccc(N=[NH+]Cc2ccc([O-])c(O)c2O)c(c1)[N+]([O-])=O |w:8.7|

Nc1c(sc2nc3\C(CCc3c(-c3ccco3)c12)=C/c1ccco1)C(=O)NCC1CCCO1

Nc1c(sc2nc3\C(CCc3c(-c3ccco3)c12)=C\c1ccco1)C(=O)NCC1CCCO1

Nc1cccnc1Sc1ccc(cn1)[N+]([O-])=O

O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1

O=C(Cn1cnc2n(ncc2c1=O)-c1ccccc1)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1

O=C(N1CCOCC1)c1cccnc1Nc1ccc2CCCc2c1

O=C(NC1CCCC1)C1(CCCCC1)N(Cc1cccs1)C(=O)c1ccc(=O)[nH]c1

O=C(NC1CCCCC1)C1(CCCCC1)N(Cc1ccco1)C(=O)c1cnccn1

O=C(NC1CCCCC1)C1(CCCCC1)N(Cc1cccs1)C(=O)c1cnccn1

O=C(Nc1cccc(c1)-c1nc2ccccc2[nH]1)c1ccc(cc1)C(=O)Nc1cccc(c1)-c1nc2ccccc2[nH]1

O=C1CCCC2=Nc3ncnn3C(C12)c1cccs1 |t:5|

O=C1NC(=S)N(Cc2ccco2)C(=O)C1=CNCc1cccs1 |w:15.17|

O=c1cc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)c2ccccc2[nH]1

O=c1n(sc2ccccc12)-c1cc(ccc1N1CCCC1)S(=O)(=O)N1CCOCC1

O=c1n(sc2ccccc12)-c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1

O=c1n(sc2ccccc12)-c1ccc(cc1)S(=O)(=O)N1CCCC1

O=c1n(sc2ccccc12)-c1ccccc1

OC(=O)CCCC(=O)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1

OC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1

OC1(CC(=NN1C(=O)c1ccncc1)C1CCCCC1)C(F)(F)F |c:3|

OC1CCN(CC1)c1ncnc2n(Cc3c(F)cccc3Cl)nnc12

OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c56)-c3c(O)c(O)c(O)cc3C(=O)OC2C(O)C1O

ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O

OP(=O)(c1nccn1-c1ccc(NC(=O)c2ccccc2Br)cc1)c1ccccc1

O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]1[C@@H](O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O2 |r|

Oc1cc(cc(O)c1O)C(=O)OCC1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1

Oc1ccc(C=NNC(=O)COc2ccccc2C(=O)NN=Cc2ccc(O)c(O)c2)cc1O |w:21.21,6.6|

Oc1ccc(C=NNC(=O)Cc2csc(n2)N2CCOCC2)c(O)c1O |w:6.6|

Oc1ccc(cc1)N=Nc1nnc([nH]1)-c1ccccc1 |w:8.9|

Oc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1

Oc1ccccc1Nc1nc(NCC2CCCO2)c2ccccc2n1

S=c1[nH]nc(COc2ccccc2)n1Cc1ccccc1

[#6]-[#16]-c1ccc(cc1)S(=O)(=O)[#7](-[#6]-[#6](=O)-[#7]\[#7]=[#6]-1\[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1)-c1ccc(-[#6])cc1

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

[#6]C1([#6])[#8]-[#6](=O)\[#6](=[#6]/c2ccc(o2)-c2ccc(cc2)S([#7])(=O)=O)-[#6](=O)-[#8]1

[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)NC(=O)CCl |TLB:8:6:12:1.11.2,8:1:12:6.9.5,THB:2:1:9:3.12.5|

[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)NCc1ccc2OCOc2c1 |TLB:5:3:11:6.9.8,THB:2:1:9:3.12.5,2:3:9:1.11.8|

[H]C12CCC([H])(C1)C(C2C(O)=O)C(=O)Nc1ccccc1SC |TLB:12:7:6:3.2,THB:9:8:6:3.2|

[H]C12CCC([H])(O1)C(C2C(O)=O)C(=O)Nc1scc(c1C(=O)OC)-c1ccc(cc1)C(C)(C)C |TLB:12:7:6:3.2,THB:9:8:6:3.2|

[H][C@@]12OC(=O)[C@@H](CC(O)=O)[C@]3([H])[C@H](O)C(=O)Oc4c(O)c(O)cc(c34)C(=O)O[C@]([H])([C@H](OC(=O)c3cc(O)c(O)c(O)c3)OC1COC(=O)c1cc(O)c(O)c(O)c1)[C@H]2OC(=O)c1cc(O)c(O)c(O)c1

[H][C@]12C[C@@]3([H])[C@@](CN(Cc4ccc(cc4)C(F)(F)F)S3(=O)=O)(O1)C=C2 |c:26|

[O-][N+](=O)c1cc2OCOc2cc1[CH+][N-]n1c(n[nH]c1=S)-c1ccccn1

[O-][N+](=O)c1ccc(N2CCCCCC2)c([CH+][N-]NC(=O)Cn2c3ccccc3c(=O)c3ccccc23)c1

[O-][N+](=O)c1ccc(Sc2cccc[n+]2[O-])c2nonc12

[O-][N+](=O)c1ccc(cc1N1CCOCC1)N1CCN(CC1)C(=O)c1ccco1

[O-][N+](=O)c1ccc2c(Cl)c(sc2c1)C(=O)NCCCN1CCOCC1