SMILES,TARGET
CC(CCC(=O)O)C1CCC2C3C(CC(=O)C12C)C4(C)CCC(=O)CC4CC3=O,0
CC(=O)c1ccc2c(c1)Sc3ccccc3N2CCCN4CCN(CC4)CCO,1
CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c4ccc(OC)cc24)CC1)NC(=O)c5ccccc5,0
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1,0
CCCN(CCC)CCc1cccc2c1CC(=O)N2,0
CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C,0
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c2ccc(N)cc2,0
CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccccc3)C2=O)C(=O)O,0
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2,0
CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CCC(O)CC(O)CC(=O)O,0
CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl,0
C(C(Cl)(Cl)Cl)(O)O,0
CC(=O)C1(O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C,0
CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1,1
CC(C)NCC(O)COc1cccc2cc(oc12)C(=O)C,0
OC(COc1cccc2OC(=CC(=O)c12)C(=O)O)COc3cccc4OC(=CC(=O)c34)C(=O)O,1
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O,0
CN1C(CCl)Nc2cc(Cl)c(cc2S1(=O)=O)S(=O)(=O)N,0
OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,0
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,1
OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,0
CN1CCC2=C(C1)C(c3c2cccc3)c4ccccc4,1
CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,1
CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,1
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO,0
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,0
CCCC(CCC)C(O)=O,0
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)C(C)C,0
C=C1CCC2(C3Cc4ccc(c5c4C2(C1O5)CCN3CC6CC6)O)O,1
CC(C)NCC(O)c1cc(O)cc(O)c1,0
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,1
c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)O)O,1
COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)OCCN3CCOCC3,0
BrCCC(=O)N1CCN(CC1)C(=O)CCBr,0
CCN(CC)C(=O)C1(CC1CN)c2ccccc2,1
NCC1OC(OC2C(O)C(OC3C(O)C(N)CC(N)C3OC4OC(CO)C(O)C(O)C4N)OC2CO)C(N)C(O)C1O,0
COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,0
OC(=O)c1ccccc1OC(=O)c2ccccc2O,0
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO,0
CCCN1CCCCC1C(=O)Nc2c(cccc2C)C,0
CCCC(NC(C)C(=O)N1C2CCCCC2CC1C(=O)O)C(=O)O,0
CN1CCC23C=CC(CC2Oc4c3c(ccc4OC)C1)O,1
CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,0
CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)OC(=O)CCC(=O)O,0
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC3(C)OC3C1C,0
COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,0
O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4,0
Cc1cc(O)c2ccccc2c1O,0
CCC(C(=O)N)N1CCCC1=O,1
c1cc(c(c(c1)Cl)NC2=NCCN2)Cl,1
Cc1ncc2n1c3ccc(cc3C(=NC2)c4ccccc4F)Cl,1
Nc1c(CC(=O)O)cccc1C(=O)c2ccc(Br)cc2,0
[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,0
CC(C)CC(CC(=O)O)CN,0
CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4,1
CC(c1ncncc1F)C(O)(Cn2cncn2)c3ccc(F)cc3F,0
OC(=O)CCCc1ccccc1,0
CC(Cc1ccccc1)N,1
OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,0
Cc1c(scn1)CCCl,0
CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(=O)O,0
C[N+](C)(C)CC(O)CC(=O)O,0
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C,0
CCOC(=O)c1c2n(cn1)c3cccc(c3C(=O)N(C2)C)I,1
COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C,0
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O],0
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0
CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(=O)(=O)N,0
CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C3N(CCCCn4cnc(c4)c5cccnc5)C(=O)OC13C)OC,0
CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12,0
CC(CN1c2ccccc2CCc3c1cccc3)CN(C)C,1
CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)COC(=O)CCC5CCCC5)C4(C)CC(O)C23,0
CCc1cc2c(s1)N(C(=O)CN=C2c3ccccc3Cl)C,1
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6,0
CN1CCN2c3ccccc3Cc4ccccc4C2C1,1
CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,0
CC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2,0
CNC1(CCCCC1=O)C1=CC=CC=C1Cl,1
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C,0
O=C1C2C3CCC(C3)C2C(=O)N1CCCCN4CCN(CC4)c5ncccn5,1
CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(=O)C)c3C(=O)c12)C(=O)O,0
Cc1c(O)cccc1C(=O)NC(CSc2ccccc2)C(O)CN3CC4CCCCC4CC3C(=O)NC(C)(C)C,0
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,0
CCC1(C(=O)NC(=O)N(C1=O)C)c2ccccc2,1
CCCOC(C(=O)OC1CCN(C)CC1)(c2ccccc2)c3ccccc3,1
CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3,0
COC1C(CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC)OC(=O)C=Cc6cc(OC)c(OC)c(OC)c6,0
CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,0
CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3,1
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,1
CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,0
COC(=O)C(N1CCc2sccc2C1)c3ccccc3Cl,0
CC(=O)NO,0
CCCN1CC(CC2C1Cc3c[nH]c4c3c2ccc4)CSC,1
CN(CCCN1c2ccccc2CCc3c1cccc3)CC(=O)c4ccc(cc4)Cl,1
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,1
NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl,0
CC(Cc1ccccc1)NC,1
NCCC(O)(P(=O)(O)O)P(=O)(O)O,0
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,0
CN1C(=O)CC(C1=O)c2ccccc2,1
CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C23,0
CC1C(OCCN1)c2ccccc2,1
CN1CCN(CC1)C2=Nc3ccccc3Sc4c2cc(cc4)Cl,1
NC1C2CN(CC12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F,0
COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4,0
CN1CCC23CCCCC2C1Cc4c3cc(cc4)O,1
c1ccc(cc1)C2C(=O)N=C(O2)N,0
CN(C)S(=O)(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCC(CC4)CCO,1
CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C(N)c3ccccc3)C2=O)C(=O)O,0
CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC,1
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2OC(C)C(O)C2O,0
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1,0
CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1,0
O=C1OC2=CC=CC=C2C=C1,1
CC(=O)SC1CC2=CC(=O)CCC2(C)C3CCC4(C)C(CCC45CCC(=O)O5)C13,0
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,1
CCN(CC)C(=O)NC1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C,0
CCC(C)C1OC2(CCC1C)CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(O)C(C)O5)C(C)O4)C(C)C=CC=C6COC7C(O)C(=CC(C(=O)O3)C67O)C)O2,0
OCC1OC(CC1O)N2C=C(C=CBr)C(=O)NC2=O,0
CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc3ccc(cc3)S(=O)C,0
OC(=O)C(S)C(S)C(=O)O,0
OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(=O)O,0
CN1C2=C(NC=N2)C(=O)N(C)C1=O,0
CCOc1ccccc1OC(c2ccccc2)C3CNCCO3,1
CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2C=CC(=O)OC(C)(C)C)C(=O)OCC)C,0
CNC[C@H](O)C1=CC(O)=C(O)C=C1,0
CCN1C=C(C(=O)O)C(=O)c2ccc(cc12)c3ccncc3,0
NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl,0
Cc1cccc(OCC(O)CNC(C)C)c1,0
CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0
ClC1=CC=CC(Cl)=C1NC1=NCCN1,1
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12,0
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc3ccccc3)NS2(=O)=O,0
[H][C@@]1(NC(=O)CC2=CC=CS2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H],0
CCc1nc(N)nc(N)c1c2ccc(Cl)cc2,0
CN(CCOc1ccc(NS(=O)(=O)C)cc1)CCc2ccc(NS(=O)(=O)C)cc2,0
CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O,0
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O,0
CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+](=O)[O],0
CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2,0
CC(C)C(NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NC(CC(O)C(Cc2ccccc2)NC(=O)OCc3cncs3)Cc4ccccc4,0
CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3,1
Cc1ncc([N+](=O)[O])n1CCO,0
CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N,1
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,1
NNc1nncc2ccccc12,0
NC(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O,0
CCN(CCO)CCn1c(Cc2ccccc2)nc3N(C)C(=O)N(C)C(=O)c13,0
C1CN=C(NC(C2CC2)C3CC3)O1,1
COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3,0
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,0
c1cc(ccc1N2CCCCS2(=O)=O)S(=O)(=O)N,0
CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O,0
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C4N5C(CC5=O)S(=O)(=O)C4(C)C,0
C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3,0
Nc1nc(NC2CC2)c3ncn(C4CC(CO)C=C4)c3n1,0
N#Cc1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3,0
CC(C)CC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N,0
CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,1
CC(C)C1CCC(CC1)C(=O)NC(Cc2ccccc2)C(=O)O,0
CCOC(=O)c1c(CSc2ccccc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13,0
CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,1
CNC(C)C(O)c1ccc(O)cc1,0
CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5,0
CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)CCCC1(C)C,0
CCC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCN(CC4)CCO,1
CCOC(=O)C(CCc1ccccc1)NC2CCc3ccccc3N(CC(=O)O)C2=O,0
CCOC(=O)c1ccc(N)cc1,0
CN(C)CCc1c[nH]c2c1cc(cc2)Cn3cncn3,1
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]12C)C(=O)CO,0
CC(N)C(=O)Nc1c(C)cccc1C,0
CN(C)CCC=C1C=C2C=CC=CC2=Cc3ccccc13,1
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,0
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)C4NC(COCCOC)OC(C4C)C1(C)O,0
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,0
[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C1=COC(=O)C=C1,0
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,0
CN(C)c1nc(nc(n1)N(C)C)N(C)C,0
OC(=O)C1=CC=CC=C1O,0
COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c3ccc(Cl)cc3,0
CN(C)CCC=C1c2ccccc2CCc2ccccc21,1
CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl,0
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c2nc3ccccc3[nH]2,0
COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C,0
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,0
CN(C)C1C2C(O)C3C(=C)c4cccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(=C1O)C(=O)N,0
CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC2CCOC2)S(=O)(=O)c3ccc(N)cc3,0
CNNCc1ccc(cc1)C(=O)NC(C)C,0
c1ccc(cc1)C2=NCc3nncn3c4c2cc(cc4)Cl,1
Cn1c2c(c(=O)n(c1=O)C)nc[nH]2,0
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl,1
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,0
c1cc(c2c3c1CC4C5(C3(CCN4CC6CCC6)C(O2)C(CC5)O)O)O,1
COc1ccc(cc1)C(=O)Nc2ccccc2C(C)CN3CCCCC3,0
c1ccc2c(c1)CCc3ccccc3N2CCCN4CCC(CC4)(C(=O)N)N5CCCCC5,1
CCC1(O)CCC2C3CCC4=CCCCC4C3CCC12C,0
CNCCC=C1c2ccccc2CCc3c1cccc3,1
Cc1cccc(C)c1NC(=O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2,1
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,1
CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,1
NC1=NC(=O)N(C=C1)C2CCC(CO)O2,0
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccc(O)cc3)NC(=O)CCSSCC(NC(=O)C(CC(=O)N)NC1=O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N,0
CCCc1nc(c(C(=O)OCC2=C(C)OC(=O)O2)n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5)C(C)(C)O,0
Nc1n[n+]([O])c2ccccc2[n+]1[O],0
c1ccc2c(c1)/C(=C\CCN3CCN(CC3)CCO)/c4cc(ccc4S2)C(F)(F)F,1
NC1=NC(=O)NC=C1F,0
CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC,1
CC1(O)CCC2C3CCC4CC(=O)OCC4(C)C3CCC12C,0
OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3,0
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)cnc2N1,0
CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N,0
CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5,0
CC(C(=O)O)c1ccc(s1)C(=O)c2ccccc2,0
CC(C(=O)O)c1cccc(Oc2ccccc2)c1,0
Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2,0
OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,1
c1ccc(cc1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC4CC4,1
CNC(=NC)NCc1ccccc1,1
CCN(CC)CCNC(=O)c1ccc(N)cc1,0
COC1CC(CCC1O)C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C4(O)OC(C(CC(C)CC(=CC(CC=C)C(=O)CC(O)C2C)C)OC)C(CC4C)OC,0
CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3,0
Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4,0
COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,1
CCCN1CC(CC2C1Cc3cccc(c3C2)O)NS(=O)(=O)N(CC)CC,1
C1C2CC3CC1CC(C2)(C3)N,1
CCC(C1=C(O)Oc2ccccc2C1=O)c3ccccc3,0
OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,0
OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,1
NC(=O)NO,0
CCOC(=O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1,0
CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C,0
[O][N+](=O)OCC(CO[N+](=O)[O])O[N+](=O)[O],0
CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0
CN1N=C(SC1=NC(=O)C)S(=O)(=O)N,0
CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl,1
CN1CCCN=C1C=Cc2cccs2,1
CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,0
CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13,0
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO,0
C[N+]1(C)CCC(=C(c2ccccc2)c3ccccc3)CC1,0
c1ccc(c(c1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)CCC#N)O)F,1
CCNC(=O)N(CCCN(C)C)C(=O)C1CC2c3cccc4c3c(c[nH]4)CC2N(C1)CC=C,1
CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(O)C6CC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8C(NC6=O)C(=O)O)c3OC9OC(CO)C(O)C(O)C9OC%10CC(C)(N)C(O)C(C)O%10)c(Cl)c2,0
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1,0
COc1ccc(cc1)C(=C(CCC(=O)O)C#N)c2ccc(OC)cc2,0
c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F,1
CCC1(C(=O)N(C(=O)N1)C)c2ccccc2,1
c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4(CCCC4)CC3=O,1
COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1,0
CC(C)CC(C1(CCC1)c2ccc(cc2)Cl)N(C)C,0
CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,0
CC(NC(=NC#N)Nc1ccncc1)C(C)(C)C,0
CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2,0
CN1CCN=C(c2c1ccc(c2)Cl)c3ccccc3,1
CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2C1C(=O)O,0
CC(=CCCC(=CCCC(=CCCC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C)C)C)C,0
CC(C[N+](C)(C)C)OC(=O)N,0
COc1ccc2c(c1)C(=O)N(CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)C(=O)C2(C)C,0
CC1OC(CC(O)C1O)OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C7(C)C(CCC67O)C8=CC(=O)OC8)C4)OC3C)OC2C,0
CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)S(=O)C,1
CNCCCN1c2ccccc2CCc3c1cccc3,1
CC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2,0
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O])C(=O)OC(C)(C)CN(C)CCC(c3ccccc3)c4ccccc4)C,1
CN1CCN(CC1)C2=Nc3ccccc3Oc4c2cc(cc4)Cl,1
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,1
FC(F)(F)C1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3,0
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc3ccccc3)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n4,0
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,0
CCNC(C)Cc1cccc(c1)C(F)(F)F,0
CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2,0
c1cc(ccc1C(CC(=O)O)CN)Cl,0
CCc1c([nH]c2c1C(=O)C(CC2)CN3CCOCC3)C,0
CN1C(S(=O)(=O)CCC1=O)c2ccc(cc2)Cl,1
OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14,0
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(=O)C)cc1,0
c1ccc2c(c1)N(c3cc(ccc3S2)C#N)CCCN4CCC(CC4)O,1
Nc1ccc(N=Nc2ccccc2)c(N)n1,0
c1ccc2c(c1)C(=Nc3ccccc3S2)N4CCN(CC4)CCOCCO,1
COC1CC(OC2C(C)C(OC3OC(C)CC(C3OC(=O)C)N(C)C)C(C)CC4(CO4)C(=O)C(C)C(OC(=O)C)C(C)C(C)OC(=O)C2C)OC(C)C1OC(=O)C,0
COc1cc(NC(C)CCCN)c2ncccc2c1,0
c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)[N+](=O)[O])Cl,1
CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C,0
Cc1[nH]cnc1CN2CCc3c(C2=O)c4ccccc4n3C,1
CN1CCCN=C1COC(=O)C(O)(C2CCCCC2)c3ccccc3,0
CC1(C)NC(=O)N(C1=O)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O],0
[O][N+](=O)c1oc(C=NN2CC(=O)NC2=O)cc1,0
CN1CCC23CCCCC2C1Cc4c3cc(cc4)OC,1
CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1,1
Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O],0
CNC(=C[N+](=O)[O])NCCSCc1csc(CN(C)C)n1,0
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC,0
CCN(c1cccc(c1)c2ccnc3n2ncc3C#N)C(=O)C,0
CNC(=C[N+](=O)[O])NCCSCc1oc(CN(C)C)cc1,0
Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,0
CCOc1ccccc1OCC2CNCCO2,1
CN(C)CC\C=C1\C2=CC=CC=C2SC2=CC=C(Cl)C=C12,1
CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2,0
CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCC(CC4)CCO,1
C=CCN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O,1
NS(=O)(=O)c1cc2C(=O)NC(Nc2cc1Cl)c3ccccc3,0
CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,0
Cc1c(C(=O)O)c2cc(F)ccc2nc1c3ccc(cc3)c4ccccc4F,0
FC(F)(F)c1cccc(Nc2ncccc2C(=O)OCCN3CCOCC3)c1,0
NCCS,0
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2cc1C,0
CC(C)CCCC(C)CCCC(C)CCCC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C,0
c1ccc(cc1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC(F)(F)F,1
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F,0
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C,0
CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCN(CC4)CCO,1
CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,0
COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C,0
Cc1onc(c1C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4c(F)cccc4Cl,0
CCC12CCCN3CCc4c(C13)n(c5ccccc45)C(O)(C2)C(=O)OC,1
CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3,1
CCCNC1CCc2c(sc(n2)N)C1,0
c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N,0
CCNCc1c(CSC)cnc(C)c1O,0
CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCNCC3,0
CCN(CC)C(=S)SSC(=S)N(CC)CC,0
Nc1nc(cs1)C(=NO)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)C=C,0
COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c3cc(Cl)c(N)cc3OC,1
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,0
CCOC(=O)c1c2n(cn1)c3ccc(cc3C(=O)N(C2)C)F,1
CC(S)C(=O)NCC(=O)O,0
CC12CC(O)C3(F)C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO,0
C1CNCCN1,0
c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O,1
CN1CCC(=C2c3ccccc3CCc4c2nccc4)CC1,1
CCCCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O,0
NC(=NCC1COC2(CCCCC2)O1)N,0
OC(=O)CCCN1CCC(CC1)OC(c2ccc(Cl)cc2)c3ccccn3,0
CN1CCCC1c2cccnc2,1
CCN(CC)CCNC(=O)c1ccc(NS(=O)(=O)C)cc1,0
c1ccc(cc1)C(CCN2CCCCC2)(C3CC4CC3C=C4)O,1
Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F,0
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3,0
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F,0
Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1,0
COc1c2OC(=O)C=Cc2cc3ccoc13,0
C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12,1
c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO,1
CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,1
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,0
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4,0
ClCCN(CCCl)P1(=O)NCCCO1,0
CCN1C=CC(=NC1=O)NS(=O)(=O)c2ccc(N)cc2,0
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3,0
Cc1cccc(c1)N2CC(OC2=O)CO,0
c1ccnc(c1)C2=NCC(=O)Nc3c2cc(cc3)Br,0
CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,0
CC(C)NCC(COc1ccccc1OCC=C)O,0
CN(C)C\C=C(\C1=CC=C(Br)C=C1)C1=CC=CN=C1,1
CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC,0
CN(C)C(=O)Oc1ccc[n+](C)c1,0
CCC1(CCC(=O)NC1=O)c2ccc(N)cc2,1
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,0
CNCCCC12CCC(c3c1cccc3)c4c2cccc4,1
CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c5ccc6OCOc6c5)C1=O,1
CCC1(CC(=O)NC1=O)C,0
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc12)OCOC(=O)C(C)(C)C,0
COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C,0
CC(CN1c2ccccc2Sc3c1cc(cc3)OC)CN(C)C,1
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,0
Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1,0