smiles
stringlengths 11
118
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CCC1=NSC=C1CN1CCC2(CC(=O)N(C)C2)C1 |
O=C(C1CS(=O)(=O)CCO1)N1CC[C@H]1C1=CC=CC=C1 |
C=C(C)C(=O)N(CCC(C)(O)C1CC1)CC1=NC=NN1C |
CC1=CC(O)=CC(C)=C1NC(=O)CNC(=O)[C@H]1CCOC1 |
O=C(COC(=O)C1CN2CCN1CC2)NC1=CC=CN=C1 |
CC(C)C(C)CN(CC1=CNN=N1)C(=O)C(C)(C)CO |
NC1(C(=O)NCC2=CC=C(O)C=N2)CCSCC1 |
CC1=CC(OCCC2=CN=CS2)=C2C=NN(C)C2=N1 |
CC(C)CCCN[C@H]1CN(C)C[C@@H]1C1=CN=CN1C |&1:7,12| |
O=COCCOC(=O)C1=CC=C(C2=CC=NC=C2)O1 |
C[C@H](NC(=O)N1CCCN(C(=O)C2CC2)CC1)C1CC1 |
O=C(NC[C@H]1[C@@H]2CCCC[C@@H]21)N[C@@H]1CCC[C@H]1CF |&1:12,16| |
C=CCC(=O)N1CCCC(C)(NC(=O)CSC(C)C)C1 |
CN(CCOC(=O)C1(C)CCCC1O)C(=O)OC(C)(C)C |
CC1=NC(C(=O)NCC2(CN(C)C)CCC2)=CC=C1F |
CCC(C)(C)CC(=O)NC[C@H](O)C(=O)NCC(C)(C)C#N |
C#CC1(C(=O)NCC=C)CN(C(=O)C2CCC(=O)CC2)C1 |
CN(C)CCC1CCCN1C(=O)C1=NC=C(Br)C=C1Cl |
CC1=C(NC(=O)CC(N)C2=CC=CN=C2)N(C)N=C1 |
CC1=CC=CC(CN2N=NC3=C(C=NN3C)C2=O)=C1F |
CON=CC(=O)NCC[C@@H](C)NC(=O)C1=NN(C)C=C1 |
CC(=O)N[C@@H](CC(C)C)C(=O)OC(C)C1CCCCCC1 |
CCN1C=C(Br)C(CNC2=C(NC/C=C/Br)C(=O)C2=O)=N1 |
O=C(C=CC1=CC=C(I)O1)NC1=NC(C2CCNC2)=CS1 |
CCCC(=O)N[C@@H](C)C(=O)NCCN(C)CC |
CCCC(NC(=O)NCCCCCO)C1=CC=C(Br)C=C1 |
CN(CC1=CC=CS1)C(=O)NCC1=CSN=C1 |
O=C(O)C1(C(=O)N2CC(=CBr)C2)CCNC1 |
N=S1(=O)CCCN(CCC2=CN=CC=N2)CC1 |
CNCC(=O)NNC(=O)C1(OC)CCCNC1 |
CCC1=CN=CC(C2=NC(C3=CC=CC=C3Cl)=NO2)=C1 |
CC(C)CC1COCCN1CC1CCCC2(CCC2)C1 |
O=C(CCCC1=NNC=N1)N[C@H]1CC[C@@H](O)C1 |
C=CC(O)C(=O)NCCNC(=O)CCCC1CC1 |
CC1=NC(N[C@@H](C)[C@H]2CCC[C@H]2O)=C2C(=N1)C=NN2C |&1:5,7,11| |
CC1=NC=CC(NC(=O)C2=CC=CC3=C2SC=N3)=C1Cl |
CCN1C=C(C(=O)N[C@H]2C[C@H]2NC2=NC=NC(C)=C2)C=N1 |&1:8,10| |
CO[C@H](C)[C@H](N)C(=O)NS(=O)(=O)C1=CC=C2OCCC2=C1 |
CC1=NOC(C(=O)N2CC3(CCOC(C)(C)C3)C2)C1C |
C#CC1=CC(N2CCC(O)(COC)C2)=C(C#N)C=C1F |
O=C(OC1CCC1)N1CCCC(C2(O)CCC2)C1 |
CC1=CC(N)=CC=C1S(=O)(=O)N(C)C1CCCC1(C)O |
NC1(C(=O)N[C@H]2C[C@]3(CCCCN3)C2)CC1 |
COCC1CCC(NC(=O)C2=CC=C(C#N)C=C2C)C1 |
CC1CCC(O)(C(=O)NO[C@@H](C)C2=CC=CC=N2)CC1 |
O=C(O)CCCCOC(=O)C1=COC2=CC=C(Br)C=C12 |
CCC(C)C1=CC=C(C(=O)OCCC2=NOC(C)=N2)C=C1 |
CCC[C@H]1NC(=O)N(C2=CC=C3C=NN(C)C3=C2)C1=O |
CSC1=NC(COC(=O)C2=CN=CC(F)=C2C)=CC(=O)N1 |
CC(C)(C)C[C@H]1C[C@@H]1C(=O)NC1CCCC2=C1C=C(Cl)S2 |&1:5,7| |
CC(C)C(=O)C(=O)NC1CN(C(=O)C2(C)COCCO2)C1 |
CC[C@H](C)NC(=O)NCCCOCCOC |
CC(C)=CCNC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C1CCCO1 |
C=CCCC(C)NC(=O)CN(C)C(=O)C(C)(C)OCC |
CNCC1=C(C2=CC=CC3=C2NC(=O)O3)C=CS1 |
C=CCNCCC(=O)N(C)CC1=CC(O)=CC(Br)=C1 |
CCC1=NC=CN=C1NC(=O)C1=CC=CC=C1C |
CCCN(CC1=CC(=O)N(CC)C=C1)C(=O)C1CC(C)C1 |
CC1=CSC(CC(=O)N[C@@H]2CC(N)C[C@H]2O)=C1 |&1:9,14| |
O=C(C1CCC=CCC1)N1CCC2(CC1)CSC2 |
CC1(C)NC2=CC=CC=C2C1NC(=O)COC1CCC1 |
CCOCCC(=O)N(C)C1(C(=O)N(C)CC(=O)NC)CC1 |
CC(C)[C@@H]1C[C@H]1C(=O)NCCCCCNC(=O)C(C)(C)Cl |&1:3,5| |
CCC1CC(CN(CC2(CC)CC2)C(=O)C(CO)OC)C1 |
COC1(CN(C)C(C)COCC2=CC=CC=C2)CCSC1 |
C=CN1N=CC=C1C(=O)N1CC(F)(C(=O)NCC(Cl)Cl)C1 |
CCC1=NN=C(NC(=O)NC2(C(C)(C)OC)CC2)S1 |
COCC(=O)NCCNC(CO)CN1CCCCC1 |
COC(CN(C)CCC=C(Cl)Cl)C1CCCOC1 |
CCN1N=CN=C1C(C)NC(=O)C(N)CC1=NC=CC=N1 |
CSC(C)CN(C)CC1CCCC(O)C1 |
NCC(=O)N1CCC(C(=O)NC(C2CC2)C2CC2)CC1 |
CCC[C@H](NC(=O)C(C)(C)C(C)O)C1=CSC(C)=N1 |
CCN1CCCC1C(=O)N(C1=CC(C)=CC=C1C)C(C)C |
CO[C@@H]1C[C@H]2CN(C3=CC(C#N)=NC(C)=C3)CCN2C1 |
CC1=CC=C(NC(C)(C)CCNC(=O)OC(C)(C)C)N=N1 |
CCCC1=NC=C(NC(=O)NC2CC3(CSC3)C2)S1 |
CC1=CN=C(C(=O)N2CCCC3(CNC(=O)C3)C2)C(Br)=C1 |
C=CCN(CCC)C(=O)C1(NC(=O)C2=CCSC2)CSC1 |
CC1=CCC(C(=O)N[C@@H](C)CNC(=O)/C=C/C(C)C)CC1 |
COC1=CC=C(CS(=O)(=O)NOC2CCCC2)C=C1 |
C#CC1=CC=CC=C1CNC1C[C@@H]2[C@H](C1)[C@H]2C(=O)O |
COC1=CC=C(N2CCN3C(CCO)=NN=C3C2)N=C1Br |
CCN(OC)C(=O)C1(C(F)F)COC1 |
FC1=CC(F)=C(F)C(CN2CC(C3=CC=NC=C3)C2)=C1 |
CC(=O)N(C)C(C(=O)NC12CCN(CC1)C2)C1CC1 |
CSCCCNC(=O)C1=CCN(C(=O)C(C)S(N)(=O)=O)C1 |
CC1(C#N)CCN(C(=S)NC(=O)C2=CC=C(F)C=C2)CC1 |
CC(CO)CNC(=O)C(C)(C)NC(=O)C(C)C1=CC=CO1 |
COC(=O)C[C@@H](C)N(C)C(=O)[C@@H]1CNC[C@H]1C |
C=C=CCCC(=O)N1CCCC(CN2CCC[C@H]2CO)C1 |
CC[C@H]1CN(CC2=CNN=C2OC)C[C@H]1F |&1:2,14| |
COC1CCC(C)(C(=O)N[C@H]2C[C@H]2CN=[N+]=[N-])CC1 |&1:10,12| |
CC1=NC(CSCC(=O)NCCOC(C)(C)C)=NO1 |
O=C(C1=C2NN=NC2=CC(Br)=C1)N1CC2(C1)CS(=O)(=O)C2 |
CC[C@H](N)C(=O)NCC(C)C1CCC1 |
CCN(CC(=O)N[C@H](C)C(C)(C)O)C(=O)C(C)C#N |
COC1=CC=C(Cl)C(C(=O)OCCC2CC(O)C2)=C1 |
C=CCN1N=NN=C1SCC1=NOC(Br)=C1 |
COC1=CC=C(CNC(=O)C(N)CC2(C)CCC2)C=C1C |
Subsets and Splits