smiles
stringlengths 7
778
|
|---|
Oc1ccc(OCc2cccc(F)c2F)cc1 |
O=C(CON=Cc1ccc(Br)cc1)NCCc1ccc(F)cc1 |
CN1C(=O)CC([NH+]2CCC(C3CCC[NH2+]3)CC2)C1=O |
CC(CC(=O)NCc1ccc2c(c1)OCO2)CC(C)(C)C |
CCc1cccc(C)c1NC(=O)C(C)SCC(=O)Nc1ccc(OC)cc1 |
CC(=O)NC(C)C1[NH2+]CCc2c1ccc(Cl)c2F |
Oc1ccc(C2=Cc3ccc(O)cc3OC2c2ccnnc2)cc1 |
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(C)(=O)=O |
Cc1nc(Cl)c(C=O)c(c2cncc(C#N)c2)n1 |
CCCCC(CC)COc1ccc(C)cc1[B-](F)(F)F |
COc1cccc(C(=O)CCC(=O)Nc2ccc(NC(C)=O)cc2)c1 |
Cc1nc(Cl)nc(NCC2(O)CCCCC2)c1[N+](=O)[O-] |
COc1c(N2CCC(=NO)C2)ccc2c(=O)c(C(=O)[O-])c[nH]c12 |
CCCCCCCCCCC(C)OOC(=O)CCC(=O)[O-] |
C=CCn1c(SCC(=O)NCc2cccs2)nnc1c1ccc(Cl)cc1 |
COc1cccc(C2CN(C(=O)C3C4C[NH2+]CC43)C3C4CC[NH+](CC4)C23)c1 |
COc1ccc2nccc(C(F)CCC3CC[NH+](CCCSc4cccnc4)CC3CC(=O)[O-])c2c1 |
CCC1C[NH2+]CCN1C(c1ccccc1)c1ccccc1 |
CCc1ccc(OCCOc2ccc(c3nc(CC)c(C(=O)[O-])s3)cc2)cc1 |
O=C(NCCC1CCCCC1)C1CC2CC2C1 |
CCOC(=O)C(=Cc1cc(C)c2cc(C(C)C)ccc(C)c1-2)CC |
CCOc1ncccc1C(=O)N(C)CCOc1cccc(Cl)c1 |
O=[N+]([O-])c1cc(Br)ccc1NCc1ccccc1OC(F)F |
CC(Cc1ccc(OCCC2CC2)cc1)=NO |
CC(=O)c1c(C2=NC(C)(C)CO2)cccc1c1ccccc1 |
Cc1cc(N=[SH](C)=O)cc2ncnc(Nc3ccc(C(N)=O)cc3OC(C)C)c12 |
Cc1ccc(n2c(SCC(C)(C)O)nc3sc4c(c3c2=O)CCC4)cc1 |
Cc1nc(C(=O)C2CCOc3ccccc32)cs1 |
CC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)CCC3CCCCC3)cc2)CC1 |
C=CC(=O)OCOc1ccc(c2ccc(OC(=O)CCc3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)c(F)c2)cc1 |
CCC(C[NH2+]C)Cc1cccc(OC)c1F |
CC[NH+](CCC(O)c1ccc(F)cn1)CC1CC1 |
CC(C)(C)NC(=O)c1cccnc1CC(O)C([NH3+])Cc1cc(F)c(Cl)cc1Cl |
Cn1cc(S(=O)(=O)NC(=O)CCSc2ccccc2)cc1C(N)=O |
Cn1nncc1C[NH+]1CCSC2CCCCC21 |
Brc1ccc(COC2COCC2Br)cc1 |
Cc1cc(c2cc3c(=O)ccnc-3[nH]c2c2ccn(C)n2)cc(Cl)c1C#N |
CN(C)c1ncc(C[NH2+]CCc2ccccc2)s1 |
CN(Cc1cccc(C#N)c1)c1cc(N)nc(C2CC2)n1 |
CCC1CCC([NH3+])C(N(C)CC2CCCN2C)C1 |
FC(F)(F)C(Cl)Cc1ccncc1 |
CC1CCc2c(C(=O)OCC(=O)N3c4ccc(S(N)(=O)=O)cc4CC3C)csc2C1 |
CC(C)C(NC(=O)NC1CCCN(c2ccnn2C)C1)c1ccc(F)cc1F |
N#Cc1ccc(S(=O)(=O)NC2CC3CCC2C3)c(Cl)c1 |
Cn1nc(N2CCCC2)[n+](=O)c2cc3c(cc21)CCC3 |
COc1cc(Cl)c(CBr)cc1OC(F)F |
C[NH+]1CCC(CNC(=O)CC(C)(C)C(=O)[O-])CC1 |
CC(C)(C)CC(Cl)CNC(=O)c1ccc(Cl)cc1F |
COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(c3nc(N4CCOCC4)nc4c3CCN4c3cc[nH+]c(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3)cn2)cc1 |
Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc3ccccc3o2)cc1 |
COCCOC(=O)C1=C(C)[NH+]=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2C1c1cccc(Oc2ccccc2)c1 |
COc1ncnc(NC(C[NH3+])C2CCCCC2)c1C |
CCCn1cnnc1CNC(=O)c1ccc(n2nc(C)cc2C)cc1 |
CCC[NH2+]C(CCC(C)(C)OC)c1ccnc(C)c1 |
CC(C)CC(=O)N1CC[NH+](CCN2C(=O)CSC2c2cccs2)CC1 |
CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)CNc2cccc(C(=O)NCc3ccco3)c2)c1 |
CCCCN(C)c1ccc(C(=O)N(C)Cc2nc(C)c3ccccc3n2)cc1 |
Cc1ccc(N2CCC3(CCCCC3)CC2)c(CO)c1 |
CC(C)c1ncsc1C(=O)NC1CC[NH+](C(C)c2ccncc2)CC1 |
CCOc1ccccc1C=NNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] |
CC[NH2+]Cc1cccc(SCCOCC)c1 |
CCCCOc1cccc(C(F)(F)C(NCC(=O)N(C)C)C(=O)OC(C)(C)C)c1 |
COc1ccc2cc(C(=O)N3C4CCC3COC4)c(C)nc2c1 |
COc1ccc(CCC(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)c(OC)c1OC |
Cc1ccc(C(C)Nc2ccc(C#N)c(C(F)(F)F)c2)s1 |
CC(C)c1onc(COc2cccc3ccccc23)c1COc1ccc(C=Cc2cccc(C(=O)[O-])c2)c(Cl)c1 |
CC(C)[NH2+]Cc1cc(Br)ccc1N(C)Cc1ccsc1 |
CCOc1cc(C=NNC(=O)Cc2ccc(N)cc2)ccc1OCc1cccc(Cl)c1 |
CC(Oc1ccc(Cl)cc1)C(=O)NC1CC2CCC(C1)[NH+]2Cc1ccccc1 |
CC1(C)CC(CNC(=O)N2CCCc3occc3C2)CCO1 |
O=C1c2ccccc2C(=O)C1(O)c1ccc2ccccc2c1O |
CC(C)n1nc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)c2ccccc2c1=O |
O=c1nc[nH]c2cc(C#Cc3ccc(C[NH+]4CCOCC4)cc3)ccc12 |
Cc1cccc(C(C)C)c1NC(=O)C1CC1C(=O)N1CCC2(CC1)OCCO2 |
Cc1ccc(C2SCCN2C(=O)Nc2ccc3c(c2)OCCO3)cc1 |
COc1ccccc1N1CC(C(=O)N2CC[NH+](CC3CCCO3)CC2)CC1=O |
CCc1ccc(c2noc(COC(=O)c3ccccc3SCC(N)=O)n2)cc1 |
O=C(Cc1ccc(c2ccccc2)cc1)NOC1CCCCO1 |
CCCOc1ccccc1OCCC(C)(C)C(=O)[O-] |
CCc1cc(C2CCCN2C(=O)NCCCOC)on1 |
CCC(NC(=O)c1ccn2c(C)cc(C)nc12)c1nc2ccccc2[nH]1 |
C[NH+]=C(NCc1ccnc(C)n1)N1CCC(c2cnn(C)c2)C1 |
O=C([O-])c1ccc(Cl)cc1Oc1ccc(Cl)nn1 |
Cc1cc(C)c(NC(=O)c2cc(Nc3ccc(C#N)cc3)nc(C)n2)c(Cl)c1 |
NNC(=O)CNc1nc(c2ccccc2)cs1 |
OC(Cc1cc(F)cc(Br)c1)Cc1ccccn1 |
COc1cc(CNC(=O)c2c[nH]cc2C)ccc1OCC(N)=O |
CCc1ccc(OCCCCBr)cc1C=O |
O=Cc1cc(Br)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] |
O=C1CN(C2CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1 |
CCNC(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(C)c1 |
C=C1c2cc(c3cccc(c4nn[n-]n4)c3)ccc2NC2c3c(OC)cccc3OCC12 |
Cc1nc(NN)c(C)c(N2CC3CCCC[NH+]3CC2C)n1 |
COc1cccc2[nH]cc(C(=O)CCC(C)C)c12 |
Clc1cnc2c(ccc(Cl)c2c2conn2)c1 |
Clc1c(Br)ccc(n2cccc2)c1Cl |
[N-]=[N+]=CC(=O)CC1COC(c2ccccc2)O1 |
CC(C(=O)[O-])C1CN(CC(C#N)C(F)(F)F)C1 |
[C-]#[N+]c1sc2nc(c3ccc(OC)cc3)nc(N3CCCCC3)c2c1C |
CCOc1nc(N)nc(C)c1Cc1ccccc1F |