STRUCTURE_SMILES,ActivityOutcome_CPDBAS_MultiCellCall
NN,active
C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,active
O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,active
N(NCCCC)CCCC.Cl.Cl,active
N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O,active
O=NN(CC=C1)CC1,active
N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,active
CC(=C)C=C,active
NNC1=CC=CC=C1.[H]Cl,active
N(N)(CCCC)C=O,active
N(NCC=C)CC=C.[H]Cl.[H]Cl,active
N(NC)C.[H]Cl.[H]Cl,active
O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],active
N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+],active
[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
N1=CC=CC=C1,active
[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,active
N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO,active
N=C(N(CC)N=O)N[N+]([O-])=O,active
O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
N#CN(CC)N=O,active
NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,active
N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1,active
N=C(N(N=O)C)N[N+](=O)[O-],active
N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,active
N(C1=CC=CC=C1)NC2=CC=CC=C2,active
N(C(=O)N)(N=O)CC(=O)O,active
N(CC(C)O)(CC=C)N=O,active
C(NN)(N)=O.Cl,active
S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],active
NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
O=C1N(CCC1)C,active
F/C(F)=C(\F)F,active
CCCCOCCO,active
FCCl,active
FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,active
N(CCN(C)C)(C)N=O,active
N(CCCCO)(CCCC)N=O,active
N(CCCCCCCCCCCCCC)(C)N=O,active
N(N)(CC)C=O,active
N(N(CCCO)C)=O,active
C1(=CC=C(Cl)C=C1)N.[H]Cl,active
N(CC(CO)O)(CC(O)C)N=O,active
N(CC(CO)O)(CC(C)=O)N=O,active
N(CC(CO)O)(C)N=O,active
O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
N(CCCC(F)(F)F)(CCCC(F)(F)F)N=O,active
N(CC=C)(CCO)N=O,active
[O-]\[N+](CC)=N/C,active
NC1=CC=C(C=C1)C2=CC=CC=C2,active
NC1=CC=C(C=C1)C2=CC=C(C=C2)F,active
NC1=CC=CC(C)=C1.[H]Cl,active
NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,active
NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+],active
NC1=CC(=CC=C1C)Cl,active
NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+],active
BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,active
NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,active
NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,active
C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,active
NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1,active
NC3=CC1=C(C=C3)OC2=C1C=CC=C2,active
NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12,active
O=NN(C)CCOS(C1=CC=C(C)C=C1)(=O)=O,active
[O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O,active
NC1=CC2=C(C=CC=C2)C=C1,active
NC1=CC=CC=C1[H]Cl,active
O=S(\N=C(NCCSCC2=CC=C(CNC)O2)/NCC(C1=CC=C(O)C=C1)O)(C)=O,active
NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,active
NC(=O)NNC1=CC=CC=C1,active
O=[N+](C1=CC=CC2=CC=CN=C12)[O-],active
NC(=O)N(CC=C)N=O,active
NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,active
C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](/CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=C(C=C5)N(C)C.[Na+],active
NC(=O)OC=C,active
N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,active
N1(C(=CN=C1C)[N+](=O)[O-])CCO,active
O(C)c1cc(CC=C)ccc1OC,active
CCBr,active
NC(=O)C=C,active
N/1C(N(\C=C\1)C)=S,active
CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,active
NC1=C(C=CC(=C1)N)Cl,active
NC1=C(C=CC(=C1)N)C,active
NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,active
NC1=C2C(=CC=C1)C(=CC=C2)N,active
NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,active
NC1=C(C=C(C=C1Cl)Cl)Cl,active
O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2],active
NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
NC1=C(C=CC(=C1)Cl)N,active
Cl\C=C\CCl,active
NC1=C(C=C(C=C1Cl)N)Cl,active
ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,active
ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,active
O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
ClC1=C(C=CC=C1)[N+](=O)[O-],active
[H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O,active
ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,active
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
ClC#CCl,active
ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
CCN(CC)N=O,active
OCC1CO1,active
ClC1C(C(C(Cl)C(C1Cl)Cl)Cl)Cl,active
O=C(N(CCCCC)N=O)OCC,active
ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,active
C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,active
ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,active
ClC1=CC=C(C=C1)Cl,active
ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,active
O=NN(CCCCCC1)CCCCCC1,active
C1(C(=CC=C(C=1)C)C)N.[H]Cl,active
ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,active
ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,active
BrC(Br)Br,active
ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC,active
ClC(C(=O)O)(Cl)Cl,active
ClC(=CCl)Cl,active
C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,active
C1CCCO1,active
O=[N+](C1=CC=C(C=C1)Cl)[O-],active
Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,active
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,active
Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,active
ClC(Cl)(Cl)Cl,active
CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,active
ClC(CC(Cl)C(Cl)CCC(Cl)CC)C(Cl)C(Cl)CCl,active
ClC/C=C/CCl,active
ClC(Cl)C(F)(F)F,active
ClC(Cl)Br,active
ClC(C(Cl)(Cl)Cl)(Cl)Cl,active
NC(=O)OCC,active
ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,active
CCCC1=CC2=C(C=C1)OCO2,active
C1=CC=CC=C1,active
ClC(C(Cl)Cl)(Cl)Cl,active
O=NN1CCCCCCC1,active
CN(N=O)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2,active
CN(N=O)C(=O)NCCC[C@H](N)C(O)=O,active
C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,active
CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O,active
CN(CCCCCCCCCCC)N=O,active
CN(CC)N=O,active
CN(CC(C)=O)N=O,active
CN(N=O)C,active
C1N(C(OC1)=O)N=O,active
CN(CCO)N=O,active
COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O,active
COC1C=C(C=CC=1C2NC3=CN=CC=C3N=2)S(C)=O,active
O=C1NC(=O)NC=C1,active
C=CC1=CC=CC=C1,active
CS(=O)(=O)OC,active
O=C1C(=CNC(=O)N1)F,active
CNN,active
CN1N(C2=CC=CC=C2)C(=O)C=C1C,active
CN1CC[C@H]2OC(=O)C3(C[C@@H](C)[C@@](C)(O)C(=O)OC\C(=C\C1)C2=O)O[C@@H]3C,active
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,active
COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2,active
COC1=C(C=CC=C1)[N+](=O)[O-],active
ClCC1=CC=CC=C1,active
ClCC(Cl)CCl,active
Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2,active
ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,active
ClCCl,active
N(CC(CO)O)(CC=C)N=O,active
ClC2=C(C=CC=C2Cl)C1=C(Cl)C=C(Cl)C=C1,active
ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1,active
O=C(N(C)C)Cl,active
ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,active
ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,active
O=C(NCO)C=C,active
CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,active
CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,active
NC(=O)N(CC)N=O,active
CN(C1=CC=CC=C1)N=O,active
ClC(C(Cl)Cl)Cl,active
CN(C)N,active
ClCCN[P]1(=O)OCCCN1CCCl,active
ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,active
ClCCN(CCCl)[P]1(=O)NCCCO1,active
CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,active
CN(C(=O)N)N=O,active
ClCOCCl,active
SC1=NC2=C(C=CC=C2)S1,active
O=NN1CCCCC1,active
O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],active
O=NN1CCC(=O)NC1=O,active
O=NN1CCOCC1,active
CN[N+](=O)[O-],active
O=NN1CCCCCC1,active
O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C,active
O=NN(CCCC)CCCC,active
O=NN(CCC)CCC,active
O=NN(CCO)CCO,active
S=C(N1CCOCC1)SN1CCOCC1,active
O=NN(CCN(C)C)C(=O)[NH2+]CC.[O-]N=O,active
Cl.CCCCNN,active
NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,active
O=P(OCCCl)(OCCCl)OCCCl,active
O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,active
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,active
ClC(Cl)Cl,active
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,active
O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,active
O=NN1CCSCC1,active
O=NN1CCN(N=O)CC1,active
ClC(CCl)(Cl)Cl,active
O=P(OC=C(Cl)Cl)(OC)OC,active
O=P(H)(OC)OC,active
O=C1OC2=C(C=CC=C2)CC1,active
O=C1OC2=C(C=CC=C2)C=C1,active
O=CC1=CC=CO1,active
OC1=C(C=CC(=C1)/C=C/C(=O)O)O,active
O=C3C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C\C3=C\O,active
O=C1N2CC3=CC=CC=C3C(=O)N2CC4C=CC=CC1=4,active
O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,active
O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,active
O=C1OC(O)C(C(Cl)Cl)=C1Cl,active
[K+].[I-],active
O=C1NC(=S)NC=C1,active
NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,active
O=NN(C)CCCCCCCCCCCC,active
O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,active
O=NN(CC(C)O)CC(C)O,active
O=NN(CC(=O)C)CC(=O)C,active
O=NN(C1=CC=CC=C1)C2=CC=CC=C2,active
C=C(Cl)C=C,active
O=CC1=CC=CC=C1,active
C1=C(CO)OC=C1,active
C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,active
O=N[O-].[Na+],active
O=CNNC=O,active
[O-][N+](C2=CC=C(O2)C1=CSC=N1)=O,active
OCC(CO)(CBr)CBr,active
CC=NN(C)C=O,active
O=C(OCC)C=C,active
OCCBr,active
ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,active
OC1=C(C=CC(=C1)C)O,active
BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,active
OC1=C(C=C(C=C1Cl)Cl)Cl,active
OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,active
OC1=CC=C(C=C1C(C)(C)C)OC,active
OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,active
O=NN(CCN1)CC1,active
O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,active
O(CC1(C)C)C1=O,active
S=P(N1CC1)(N1CC1)N1CC1,active
ClCOC,active
S=C(NCC)NCC,active
CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,active
O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],active
OCCN(CCO)CCO,active
P(=O)(OC)(OC)N1CCOCC1,active
C[N+](=NC)[O-],active
OS(=O)(=O)O.NN,active
OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-],active
N(CCCCCCCCCC)(C)N=O,active
OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2,active
OC(=O)CN(CC(=O)O)CC(=O)O,active
OC(=O)CCCCCCCCCCN,active
NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,active
[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,active
Br(=O)(=O)[O-].[K+],active
O(C1=CC=CC=C1)CC2CO2,active
C1CO1,active
O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N,active
NNCCC.[H]Cl,active
OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,active
OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,active
OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,active
BrCCBr,active
N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active
CCC1=CC=CC=C1,active
C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,active
O=C(CCC(=O)O)NN(C)C,active
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,active
COC1=CC=C(C=C1)O,active
S=C(N(CC)CC)SCC(=C)Cl,active
ClC(C1=CC=CC=C1)(Cl)Cl,active
O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-],active
N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,active
NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,active
O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,active
O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],active
O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],active
N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,active
OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,active
O=NN1CCCC1,active
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