Compound Name

SMILES String

Br\C(C=Nn1cnnc1)=C/c1ccccc1

Brc1ccccc1C(=O)NC(=S)Nn1cnnc1

C(Nc1ccccn1)n1cncn1

CC(C)(C)c1ccc(O)c(c1)N=Cc1cc(Br)ccc1O |w:11.11|

CC(C)n1c(SCC(=O)Nc2nncs2)nnc1-c1ccco1

CC1(C)C2(CN3CC1(CN(C2)C3c1ccc(O)c(O)c1)[N+]([O-])=O)[N+]([O-])=O |TLB:12:11:4:1.7.6,1:7:3.4.10:11,1:3:7.6.8:11,THB:8:7:4:9.10.11,12:11:3.4.10:7.6.8,23:3:7.6.8:11,(9.98,-4.95,;9.98,-3.41,;11.31,-4.18,;10.93,-2.01,;10.93,-.52,;9.65,.22,;8.58,-1.07,;8.58,-2.68,;7.07,-2.75,;8.36,-2.01,;9.65,-2.48,;8.36,-.52,;7.27,.57,;5.78,.17,;4.69,1.26,;5.09,2.74,;4,3.83,;6.58,3.14,;6.98,4.63,;7.67,2.05,;7.59,-3.86,;6.08,-3.59,;8.12,-5.31,;12.42,-2.41,;13.51,-1.32,;12.82,-3.9,)|

CC1(C)CC2(CC(c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1

CC1(C)Cc2oc3cc(O)c(O)cc3c2C(=O)C1

CC1=NC(=O)NC(C1[N+]([O-])=O)c1ccc(O)c(O)c1 |t:1|

CCC(C)c1ccc(O)c(N)c1

CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nn1cnnc1

CCOC(=O)C1C(NC(=O)N=C1CS(=O)(=O)c1ccc(F)cc1)c1ccc(O)c(O)c1 |c:10|

CCOC(=O)Cc1csc(NC(=O)NC2(Oc3ccccc3O2)C(F)(F)F)n1

CCOC(=O)NC(=O)COC(=O)c1ccc(Sc2nnc[nH]2)c(c1)[N+]([O-])=O

CCOC(=O)NC1(Nc2ccc(C)cc2)Oc2ccccc2O1

CCOC(=O)c1ccc(NC(=O)Nn2cnnc2)cc1

CCOc1cc(cc(OCC)c1OCC)C(=O)NC(=S)Nn1cnnc1

CCc1ccccc1NC(=S)Nn1cnnc1

CN1C(=O)N(C(n2cncn2)C1(C)C)c1cccc2ccccc12

CN1CCc2cccc-3c2[C@@H]1Cc1ccc(O)c(O)c-31

CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31 |r|

CNC[C@H](O)c1ccc(O)c(O)c1

CNCc1ccccc1Sc1ccc(O)c(O)c1

COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1

COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1

COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1Cl

COC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nn1cnnc1

COCC(C)NC(=O)NC1(Oc2ccc(Cl)cc2O1)C(F)(F)F

COCCNC(=O)NC1(Oc2ccc(Cl)cc2O1)C(F)(F)F

COc1cc(Br)cc(C=Nc2nnc[nH]2)c1O |w:9.9|

COc1cc(ccc1NC(=O)Nn1cnnc1)[N+]([O-])=O

COc1cc(ccc1NC(=S)Nn1cnnc1)[N+]([O-])=O

COc1ccc(Cl)cc1NC(=O)Nn1cnnc1

COc1ccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)cc1OC

COc1ccc(cc1)-n1c(O)c(C=Nn2cnnc2)c2ccccc2c1=O |w:13.14|

COc1ccc(cc1)C(=O)n1cnnc1N

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

COc1ccc2nc(C)cc(SCC(=O)NN=Cc3ccc(O)c(O)c3)c2c1 |w:16.15|

COc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC

COc1cccc(c1)-c1cc(C(=O)Nn2cnnc2)c2ccccc2n1

COc1cccc2c(SCC(=O)NN=Cc3ccc(O)c(O)c3)cc(C)nc12 |w:13.12|

CS(=O)(=O)c1ccc2c(c1)sc1nc(=O)c(\C=C3\C=CC(=O)C(O)=C3)c(N)n21 |c:19,24|

C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CC[C@@H]2O

Cc1c(Cl)cccc1NC(=O)Nn1cnnc1

Cc1c(cnn1C)C(=O)c1n[o+]n([O-])c1C(=O)c1cnn(C)c1C

Cc1c(oc2ccccc12)C(=O)Nn1cnnc1

Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1

Cc1cc(=O)[nH]c2c(N=Nc3ccc(O)cc3)c(N)nn12 |w:8.7|

Cc1cc(C)cc(c1)C(=O)n1cnnc1N

Cc1cc(C)n2c(n[nH]c2=S)n1

Cc1cc(NC(=O)NC2(Oc3ccc(Cl)cc3O2)C(F)(F)F)no1

Cc1cc(OCC(=O)Nn2cnnc2)ccc1Br

Cc1ccc(Cl)cc1NC(=O)Nn1cnnc1

Cc1ccc(Cl)cc1NC(=S)Nn1cnnc1

Cc1ccc(NC(=S)Nn2cnnc2)c(C)c1

Cc1ccc(cc1)-n1c(O)c(C=Nn2cnnc2)c2ccccc2c1=O |w:12.13|

Cc1ccc(cc1)-n1sc2ccccc2c1=O

Cc1ccc(cc1-c1[nH+]c([nH]c1-c1ccccc1)-[c-]1ccc(=O)c(O)c1)[N+]([O-])=O

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

Cc1cccc(NC(=S)Nn2cnnc2)c1C

Cc1ccccc1-n1sc2cc(F)ccc2c1=O

Cc1csc(NC(=O)NC2(Oc3ccccc3O2)C(F)(F)F)n1

Cc1nc(cs1)-c1ccc(O)c(O)c1

Cc1nc2ccccn2c1C(=O)NNC(=O)Nc1ccccc1

Cc1nnc(NNS(=O)(=O)c2ccc(Cl)cc2)[nH]c1=O

Cc1scc(C(=O)Nn2cnnc2)c1-c1ccccc1

Clc1cc(Br)ccc1NC(=O)Nn1cnnc1

Clc1ccc(Cl)c(NC(=O)Nn2cnnc2)c1

Clc1ccc(Cl)c(NC(=S)Nn2cnnc2)c1

Clc1ccc(NC(=O)Nn2cnnc2)c(Cl)c1

Clc1ccc(NC(=O)Nn2cnnc2)cc1Cl

Clc1cccc(NC(=O)Nn2cnnc2)c1Cl

Clc1ccccc1NC(=O)Nn1cnnc1

FC(F)(F)C1(NC(=O)N2CCC3(CC2)OCCO3)Oc2ccccc2O1

FC(F)(F)C1(NC(=O)NCc2cccnc2)Oc2ccc(Cl)cc2O1

FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccccc2O1

FC(F)(F)c1cccc(NC(=O)Nn2cnnc2)c1

Fc1ccc(NC(=O)Nn2cnnc2)cc1Cl

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

NC(N[N+]([O-])=O)=NN=Cc1ccc(O)cc1O |w:7.6,1.0|

NCCc1ccc(O)c(O)c1

Nc1nncn1C(=O)CCCOc1ccc(Cl)cc1Cl

O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nn1cnnc1

O=C(CSc1nnc(o1)-c1ccccc1)Nn1cnnc1

O=C(CSc1nnc[nH]1)Nc1nc(ns1)-c1ccccc1

O=C(CSc1nnc[nH]1)OCN1C(=O)c2ccccc2C1=O

O=C(NN=CC1=CC(=O)C(=O)CC1)NN=CC1=CC(=O)C(=O)CC1 |w:3.2,14.14,t:5,17|

O=C(Nn1cnnc1)C=Cc1ccccc1 |w:9.10|

O=C(Nn1cnnc1)c1ccccc1-c1ccccc1

O=C(Nn1cnnc1)c1csc2ccccc12

O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2[nH]1 |(8.1,-1.07,;9.64,-1.07,;10.41,-2.41,;11.95,-2.41,;12.72,-3.74,;12.72,-1.07,;11.95,.26,;12.72,1.59,;10.41,.26,;9.64,1.59,;8.1,1.59,;7.2,.35,;5.75,.82,;4.41,.05,;3.08,.82,;3.08,2.36,;4.41,3.13,;5.75,2.36,;7.2,2.83,)|

O=S(=O)(Nn1cnnc1)c1ccccc1

O=c1[nH]c(CSc2nnc[nH]2)nc2ccccc12

OC(=O)CSc1nnc[nH]1

OC(=O)c1c[nH]nc1-n1cnnn1

OC(=O)c1ccc(O)c(O)c1

OC(Cn1cnnc1)c1ccccc1

OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O |(15.05,-16.52,;15.01,-17.81,;17.21,-17.81,;18.36,-19.35,;17.21,-20.79,;15.01,-20.79,;15.01,-22.3,;13.89,-19.35,;13.89,-20.72,;12.55,-21.55,;11.17,-20.79,;12.55,-23.21,;11.29,-23.94,;10.01,-23.12,;10.01,-21.68,;8.68,-20.98,;7.43,-21.74,;6.08,-21.04,;7.43,-23.21,;6.12,-23.98,;8.73,-23.91,;18.36,-20.91,;19.71,-21.65,;21.08,-20.95,;19.71,-23.22,;20.99,-23.87,;22.27,-22.99,;22.27,-21.34,;23.45,-20.5,;24.9,-21.25,;26.26,-20.6,;24.9,-23.05,;26.28,-23.65,;23.64,-23.68,;18.36,-17.81,;19.77,-16.98,;17.63,-16.39,)|

O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r|

Oc1[nH+]c(\C=C\[c-]2ccc(=O)c(O)c2)[nH]c(=O)c1[N+]([O-])=O

Oc1c(C=Nn2cnnc2)c2ccccc2c(=O)n1-c1ccccc1 |w:4.4|

Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O

Oc1ccc(C=NN=Cc2ccc(O)c(O)c2)cc1O |w:6.6,8.8|

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

Oc1ccc(C=Nn2cncn2)cc1O |w:6.6|

Oc1ccc(CCNC(=O)C2COc3ccccc3O2)cc1O

Oc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1O

Oc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1O

Oc1ccc(O)c(\C=C\NC=O)c1

Oc1ccc(O)c(c1)-c1cnns1

Oc1ccc(\C=C\C(=O)NC(=O)c2ccccc2O)cc1O

Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1

Oc1ccc(cc1O)-c1cn2CCSc2n1

Oc1ccc(cc1O)-c1cn2ccccc2n1

Oc1ccc(cc1O)-c1csc(n1)-c1ccccc1

Oc1ccc(cc1O)-c1csc(n1)-c1cccnc1

Oc1ccc(cc1O)C(=O)CSc1nc2ccccc2c(=O)[nH]1

Oc1ccc(cc1O)C1=Nn2c(SC1)nnc2-c1ccco1 |t:9|

Oc1ccccc1Oc1c(cc([N+]([O-])=O)c2cccnc12)[N+]([O-])=O

[#8]-c1cc(F)ccc1-c1ccc(\[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=O)-[#7]-[#6]-2=O)o1

[O-][N+](=O)c1cc([N+]([O-])=O)c2c(c1)sn(Cc1ccccc1)c2=O

[O-][N+](=O)c1ccc(NC(=O)CSc2nnc[nH]2)c(Br)c1

[O-][N+](=O)c1ccc(NC(=O)Nn2cnnc2)cc1

[O-][N+](=O)c1cccc(NC(=O)Nn2cnnc2)c1