smiles
stringlengths 11
118
|
|---|
CC(COC(F)F)C(=O)NC1CCC2=C(F)C(Br)=CC=C21 |
CC1(C)CCCC(CC(=O)N2CCC3=C(C2)NC(=O)N3)C1 |
CN(C)[C@@H]1CCN(CC2=NN(C3CNC3)C=C2)C1 |
CCCOC1=CC=CC(CNC(=O)CN[C@@H](C)C2CC2)=C1 |
C=CCC(C)(C)CN1CCC(=O)N(CCC=C(C)C)C1=O |
CC1(C)CCCN(C(=O)CNC2=CC=C(F)C(Br)=N2)C1 |
CCN(CC)CC(=O)N(C)CC(=O)N1CCC(COC)C1 |
CC1=CC=C(C(=O)NC2(C(=O)NC(C)C3CC3)CC2)O1 |
CC1=NC=NC(N(C)CC2=CC=C(N)N=C2)=C1Br |
CCN1C=NC2=C(N3CCC4CCC(C3)S4=O)N=CN=C21 |
CC1=NC=CC(NC(=O)C(=O)N(C)[C@H]2C[C@H](O)C2)=N1 |
CCC(N[C@H](CC)COC(C)(C)C)C1=NOC(C)=C1 |
C=CCC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@@H](O)C1)C(C)C |
CN1C(=O)C[C@@H](C(=O)OCC(=O)C2CCCCC2)NC1=O |
CC(=O)CCCC(C)C(=O)OC1C=CCCCCC1 |
CC1=CC=CC(C(C)(O)C(=O)NC(C)CC(N)=O)=N1 |
COC1CN(C(=O)CNC(=O)C2=NN(C(C)C)C=C2)C1 |
CCN(C(=O)C1=CCCNC1)C1CCC1 |
O=C(C[C@H]1CCCO1)N1CCC(C2=NC(=O)NN2)CC1 |
CCS(=O)(=O)NCCCOC(=O)[C@H]1CC[C@@H](C(C)(C)C)O1 |&1:12,15| |
CCOC(=O)C1(C(=O)N2CCC(COC)C2)CCC1 |
C=CCCOCCN(CC1CC1)C(=O)C(F)C(C)(C)O |
COC1=CN=C(C(N[C@H](C)C(N)=O)C2=NN=NN2C)N=C1 |
CCOC(C)N1N=C(Br)C(CN(C)C2(CO)CNC2)=C1Br |
BrC1=CC=C2N=CC=C(N[C@H]3[C@H]4CN[C@@H]3C4)C2=C1 |&1:10,11,14| |
CC1(C(=O)NNC(=O)C2CCCO2)COC(=O)N1 |
C=C1CC(C(=O)N[C@H](CC)C(=O)NCCC2CC=CC2)C1 |
CC(C)(C)C(=O)N[C@H]1C[C@@H](NC(=O)[C@H]2CCC(=O)N2)C1 |
FC1=CC(NC2=NC=NC3=C2SC=N3)=CC(OC(F)F)=C1 |
CNC(=O)C(C)(C)N[C@H]1C[C@H](CF)C1 |
COC1=CC(N2NC3CCC2C3)=NC=C1C#N |
COCCNC(=O)CN(C)C1=CC(C2=CC=CS2)=NC=N1 |
CC(OC1=CC=CC=C1CC1=CC=CC=C1)C1=NC=CO1 |
CC1CCC(C(=O)N(C)C(C)C(=O)N2CC3(CC3)C2)CC1 |
CSC(C)C(=O)NC1=C2N=CC=CN2N=C1C |
C[C@@H]1CNCCCN1CCC[C@H]1C[C@H]1C |&1:11,13| |
CC1=CC=CC(CN(C(=O)C2(CF)COC2)C2CC2)=C1 |
O=C(CC1=CC(I)=CC=C1)N1CCC2=C1C(F)=CC(Br)=C2 |
CCN(C(=O)NCC(C)(C)C1=NNC=N1)C1CC1 |
CN1C=C(C(=O)OC(CF)CF)C(C2CCCCC2)=N1 |
CCC1(C)CCCC(NC(=O)CCC(=O)N(C)C)C1 |
CNC1=NC(CN(C)C(=O)C2CCCC(OC)C2)=CS1 |
CC(C)(C)CNC(=O)[C@@H]1C[C@H]1CNC(=O)C1(C)CCOC1 |&1:8,10| |
CCC1=CC(CN2CCC3CCCC32CN)=CC=C1OC |
CC[C@@H](NC1=CC(C#N)=CN=N1)C1=CC=CC(F)=C1 |
C=C(C)CNC(=O)CN1CCN(C)C(C)C1C |
CC1(NC(=O)NNC(=O)C2=CC=C(Cl)C=C2O)CSC1 |
COCC1=C(C(=O)N2CC3CCN(C)C(C3)C2)N=NS1 |
CCC(C)(CO)CNS(=O)(=O)CC1=NOC(C2CC2)=C1 |
CC(CC1=C(F)C=CC(Cl)=C1F)NC1=C2CCCN2N=N1 |
COC(=O)C[C@H](C)CCC1=NC(C2=C(Br)C=NN2C)=NO1 |
O=C(CC1=NNC=N1)NC1CCC1C1=CC=CC=C1Cl |
CCC1(N(C)C(=O)N[C@@H](C)C2=CC=CO2)CC1 |
FC1=CC=CC(Cl)=C1CCN1CCC(C2=CN=CO2)C1 |
CN1CCC[C@@H]1CN1CCC(N2N=NC=C2I)CC1 |
CC1=NC(N2CCC[C@H](C)C2)=CC(N(C)CC[C@@H](C)O)=N1 |
CC(C)(O)C1(CNC(=O)C(F)(F)CCC#N)CC1 |
C=CC(C)C(=O)N1CC[C@@H](CC(=O)N2C[C@H](F)[C@@H](F)C2)C1 |&1:15,17| |
C[C@H](CNC(=O)C1(C)C=CCC1)C(=O)NC[C@H]1C[C@@H](O)C1 |
O=C(NCC1=CC=CC2=C1NN=C2)N1CCC1C1CCC1 |
CC(C)CC(=O)N[C@H](C)C(=O)N(C1CC1)C(C)(C)CO |
CC1=C(CN2CC[C@H](O)C[C@@H]2C(=O)O)C2=CC=CC=C2N1 |&1:7,10| |
CCN(C1CCC(N)CC1)S(=O)(=O)C1CC2(CC2)C1 |
CC(C)[C@H](O)C1=CN([C@@H](C)C(=O)N2CCC2(C)C)N=N1 |
CCNC(=O)[C@H]1CCOC[C@H]1NC(=O)C1(C(C)C)CCC1 |&1:5,10| |
CN1N=C(CO)C=C1C1=CN=C(N2CCC2)N=C1 |
C=C/C=C(\C)C(=O)N1CCN(C(=O)CCSCC)CC1 |
CCC1=NOC(C)=C1NC(=O)OC1CCOC1 |
O=C1NC(CNC2CC(SC3=CC=CC=C3)C2)CO1 |
NC1(C(=O)NCC2=CN(CCC3OCCO3)N=N2)CC1 |
NC(CCC1=CC=NC=C1)C(=O)N[C@H]1CNC[C@@H]1O |
CC1C(NS(=O)(=O)C2=CC=C(N)C(I)=C2)CCN1C |
CC1CC(C)CC(NC2CSC3=CN=NN3C2)C1 |
O=C(COC1=NC=CC=C1Cl)NCC(F)(F)C1(O)CNC1 |
C[C@@H](CNC(=O)C1CC12CCC2)NC(=O)CC1OCCO1 |
CC(C)(C)C1(NC(=O)COC2=CC(N)=CC(Br)=C2)CC1 |
C#CC(C)(C)CNC(=O)COC1=CC=CC=C1NC(C)=O |
O=C(CCCCCF)N1CCCC1C1=NOC(C2CC2)=C1 |
CC(=O)N1CC(N(C)C(=O)C2=CNC(C#N)=C2)C2(CC2)C1 |
CCN1C=C(C(=O)NCCN(C)C(=O)C=CC2CC2)C=N1 |
CC1=CC(NC(=O)CSC2=NN=CN2C)=C(Cl)C=N1 |
C=CC1CCN(C(=O)[C@H]2C[C@@H]2C2CCC(N)CC2)CC1 |&1:8,10| |
CC(=O)N1CC2CCCC(C1)N2C(=O)C1=C(C)C(C)=CS1 |
CC1=NC(C(C)(C)NC(=O)NC2=CC=NS2)=NO1 |
CC(=C(F)C(=O)N(C)C1=NN=C(C2=CC=CO2)S1)C1CC1 |
O=C(CCC1=NOC=C1)NCC1=NN2CCCOC2=C1 |
C#CC(NC(=O)[C@@H](C)NC(=O)CCC1CC(C)C1)C(C)C |
C=C(CO)C(=O)N1CC[C@H](OC)C[C@@H]1C1=CC=C(F)C=C1 |&1:9,13| |
COCCN(C(=O)CC(C)CC(F)(F)F)C(C)C1CC1 |
CCC(C)CCNC1=C(C)C(NCC2=NN=CN2)=NC=N1 |
CSC(SC)C(=O)NCC1(F)CN(C(=O)C2CC2Cl)C1 |
COC1=CC(I)=CC=C1OS(=O)(=O)N1CC2CC2C1 |
O=C(NC1=CC=CC=C1F)C1=CN=CC(C2=NNN=N2)=C1 |
O=C(CCC1=CNC(=O)N1)NCC1=C(Br)C(Cl)=CC=C1 |
COC(=O)C1(C2=CN(C3CCC(C#N)C3)N=N2)CNC1 |
CC1=CC=NC=C1CNC(=O)N1CCCOC(C(C)C)C1 |
CCCC#CCCOC(=O)C1=C(C)ON=C1C1=CC=CS1 |
C=CCN(CCO)C(=O)C[C@H](C)NC(=O)[C@H](O)C1CCC1 |
C[C@@H](NC(=O)CC1CC2(CNC2)C1)C(=O)NO |
CCC1CN(C(=O)[C@H](CC(C)C)NC(N)=O)CCO1 |
Subsets and Splits