smiles
stringlengths 11
118
|
|---|
C=CCC(=O)NCCCN(C)C(=O)[C@@H]1CSCC(=O)N1 |
CC[C@H](CNC(=O)C1=CC=CC=C1C)NC(=O)CNC=O |
CCCCC(O)C(C)C(=O)N1CCC[C@@H]1CC |
CCCCC(O)CNC(=O)[C@@H](O)CNC(=O)C(F)F |
CC(NC(=O)NC1=CC=C(F)C(F)=C1O)C1=CN=C(Cl)S1 |
CC(C)C1CCCN(CC(F)(F)C2CC2)CC1 |
CCOC(=O)C(F)C(=O)OCC(=O)C1(F)CCCC1 |
COC1=CC=C(C)C=C1COC(=O)C1=CC(Br)=NC(N)=C1 |
CCNC1=CC=CC=C1CNC(=O)C1CC2(CSC2)C1 |
COC[C@@H](NC(=O)C=CCF)C(=O)N1CC(C)(CF)C1 |
C=CCC1(NC(=O)C2(CCOC)CCCO2)CCOCC1 |
CC1=CC=C(NC(=S)N2CCC[C@H](OC(C)(C)C)C2)C=C1 |
C=CCOC(=O)CCCNC1CCCCC1CC=C |
CC1=NC(CS(=O)(=O)NC2(CO)CC2)=NO1 |
C#CCN(C(=O)C1(F)CCN(C(=O)[C@@H](O)CC)C1)C(C)C |
CCC(CO)N(C)CC1=NC(OC)=NC(C)=C1 |
CC1(C)C(COC(=O)CC2=CC(Cl)=CC(Br)=C2)C1(F)F |
CC1=CC=CC(C(=O)NCC2(C)CCCC(=O)N2)=C1I |
CC1=CC([C@@H](C)OC(=O)C2=NOC=C2C)=CC=C1 |
C=CCCC1(C(=O)OC)CN(CC2=CC(Br)=CC=C2F)C1 |
CC(C)N1C=CN=C1S(=O)(=O)N1CCOC(C2(O)CC2)C1 |
O=C(O)C1=CN(C2CC(NCC3=CC=C(F)S3)C2)N=C1 |
CN1C=C([C@@H]2C[C@H]2NC(=O)CCCN2C=CN=C2)C=N1 |&1:4,6| |
CC1CC(C#N)(CNC(=O)NCCC2NC(=O)NC2=O)C1 |
O=C(O)C1(CCNS(=O)(=O)C2=CC=CC=N2)CCCC1 |
CC(=O)NC1=CC=C(C)C(S(=O)(=O)N2CC(N)C2)=C1 |
CC1=CC=C(C(=O)N2CC3C4C=CC(O4)C3C2)C(C)=C1Br |
C=CCCCC(C)NC(=O)C1=CC=C2OC=NC2=C1 |
CCN(CC)CCN(C)C1CCCC2=C1SC(C)=N2 |
CC[C@H]1CC[C@H](CN(C)C(=O)C(F)(F)C2=NC=CS2)CC1 |
N[C@H]1C[C@@H](OCC(=O)N2C3=CC=CC=C3C[C@H]2CO)C1 |
CCOC1(CNC(=O)C2=CC=C(CO)C(Cl)=C2)CCCC1 |
CCC1=CC=C(F)C=C1CC(=O)N1CC(C)(C(C)C)C1 |
CCN(C(=O)[C@@H](N)CC1=CC=C(N)C=C1)C1CC(C)(C)C1 |
COC(=O)C1=NN=C(CNS(=O)(=O)C2CCCCNC2)S1 |
CCC1=CC=CC(CC)=C1CNCC1=C(Cl)N(C)N=C1 |
C#CCCC(NC(=O)C(N)C1=NN(C)C(C)=C1)C(=O)OC |
COCC1=C(CNC2=CC=C(F)C(C(F)F)=C2)N=CO1 |
COC1(CN(C)C(C(=O)O)C2CCCOC2)CCCC1 |
COC(=O)C1=CC=C(N(C)C)C(OCC2(C)CSC2)=C1 |
CC1=CC(O)=CC=C1NC(=O)C1=C(C)N=C2SC=CN12 |
O=C1OC(C(=O)NC[C@H]2C[C@H]2C(=O)O)C2=CC=CC=C12 |&1:8,10| |
CC[C@@H](CC(=O)OC)NC(=O)N(C)C1=CC=C(F)C=C1 |
CC1=CC(Br)=CN2C(CN(C)C3(C)CC3)=CN=C12 |
CC1=CC=CC(NC(=O)CN2CCCC(N=[N+]=[N-])CC2)=C1 |
CC/C=C\CNC(=O)/C=C/C(C)NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] |&1:15,17| |
CC1=C(CN(CC(C)O)C(=O)CN2C=CC=C2)SC=C1 |
O=C(NNC(=O)C1=CSN=C1)NC1=NC(Cl)=NS1 |
O=C(NCC1=CC=C(Cl)C=C1F)N[C@H](CO)CCCO |
CN(NC(=O)C[C@H]1C[C@@H](OC(C)(C)C)C1)C1=CN=CC=N1 |
CCOC1=CC=C2OC(C(=O)NC3COCC3C)=CC2=C1 |
CN(C(=O)C1=CC=C(C(F)(F)Cl)C=C1)C1=NC=CN1C |
CN1N=C2C=CC=CC2=C1CN1CC(O)(C(F)C(=O)O)C1 |
COC(=O)C1C=CCCN1C(=O)C1=C(SC)SC=C1 |
CC1=CC=CC(COC2=CC=CC=C2Cl)=C1 |
CC(COC(C)(C)C)C1=CN(CC(C)C2CCC2)N=N1 |
CC(CCCNC(=O)CCF)NC(=O)C1(CO)COC1 |
N#CC1=CC(C2=C3CNCCN3N=C2)=CN=C1N |
CN(CC1CC12CCC(C)(C)CC2)C(C)(C)CC(=O)O |
CC(CNC(=O)C1=CC=C(C#N)S1)C1CCCC1 |
CC1=CC=C(Br)C2=NC(NC[C@]3(C)C[C@H](O)C3)=NC=C12 |
CN[C@H]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](N)[C@H]32)C1 |
C[C@@H](CN(C)C(=O)COCCF)NC(=O)CC1(C#N)CC1 |
CC1=C(C(=O)N2CCC[C@@H]2C2=NC=NO2)C=CN1C |
COC(C)C(=O)N1CC(C)(C(=O)NCC(C)CCO)C1 |
O=C(NCCC1=CC=C2C=NNC2=C1)C1=C(Cl)C=C(Br)S1 |
N#CCCC1=CC=C(NC2=NC=C(C(F)(F)F)N=C2)C=C1 |
C[C@H](CCNS(=O)(=O)CCO)CC(=O)O |
N[C@H]1CN(C(=O)C2=CC=C(I)C(F)=C2)C[C@@H]1C1CC1 |&1:1,15| |
CON(C)C(=O)C1(CO)CCN(C(=O)C2=CC(C)=NS2)C1 |
OCC(CCF)NCC1=CC=NC2=CC=CN=C12 |
CC1=CC=CC(CC(=O)OC[C@H](C)F)=C1Cl |
CCOCC1CCCC1NCC1=CC=C2C=NNC2=C1 |
CC(C)(C)C1(C(=O)N[C@H]2C[C@H](N)C2)CCCCC1 |
CCC(CC)CC(=O)NC(C)C(=O)N1C[C@@H]2C[C@]2(CO)C1 |
C=C(C(=O)NC1=CN=C(OC)C(C(N)=O)=C1)C(C)(C)C |
CSC1=CC(NC(=O)C2=CC3=C(C=CO3)N2)=NN1C |
C[C@H]1CN(C(=O)C2C=CCN2C(=O)[C@@H]2C[C@@H]2F)C[C@H]1F |&1:1,18| |
C=CCCCONC(=O)[C@@H]1CCN(C(=O)CC(C)(C)O)C1 |
CCC1=NC(C(C)C)=CC=C1C(=O)NOCCC(C)O |
CC1CN(C(=O)C2=NN3CCCCC3=C2)C(C)CN1 |
CC(=O)OCC(=O)N[C@H](CC(=O)N(C)CCF)C1CC1 |
CC1=CC(CC(C)NCC2=CC=CN=N2)=NN1 |
C=CCN(CCC)C(=O)C1=C(CC)N(C)N=N1 |
CC(C)C1=CC=C(S(=O)(=O)N2CCC(C(C)O)C2)C=C1F |
O=[N+]([O-])C1=CC(SCCCCO)=CC=C1C(F)F |
CN1N=C(C(F)(F)F)C=C1C(=O)NCCC(=O)C(C)(C)C |
CN(CC1=NC=CS1)C(=O)C1=C(Cl)C(=O)NC=N1 |
CC(C)(CNCC1=C(C(=O)O)N=NS1)CN1C=CC=N1 |
O=C(C1=CC=C(F)C=C1F)N1CCOCC1C(F)(F)F |
CN(C)C[C@H]1CC[C@H](NC(=O)N(C)[C@@H]2C[C@H]2C2CC2)CC1 |&1:13,15| |
CC(C)C(SCCC(C)(F)F)C(=O)NC1CCCCC1 |
CC(CCOC1=CC=CC=C1)NC(=O)C1(CC(=O)O)CC1 |
CC(C)(C)OC(=O)CNC(=O)NC[C@@]1(O)C[C@H]2C=C[C@@H]1C2 |&1:13,16,19| |
CN(C)CC1CCC(NCC(O)CN2C=CC=N2)CC1 |
CCC1=NC=C(C(=O)N(CC)C2CCS(=O)(=O)C2)C(=O)N1 |
CC(C)(N)CC(F)C(=O)N1CCOCC1C(F)F |
CN(C(=O)[C@@H](NC(=O)C1=NNC=C1)C1CCC1)C1(C)CC1 |
C=C1CC(NC(=O)C(=O)N(CC2=CSC(Br)=C2)C2CC2)C1 |
COC(C)CCN(CCC1(C)CC1)CC1CCC=CCC1 |
Subsets and Splits