smiles stringlengths 7 778 |
|---|
CN(C)c1cc[n+](C(=O)Nc2cc(C(C)(C)C)nn2C)cc1 |
CCSCCC(O)c1ccccc1C1CCC1 |
Cc1sc(CNc2cccc(Cl)c2F)cc1Br |
CCN(CC)C(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3ccc(Br)cc3)CC2)c1 |
CCOC(=O)c1csc(c2cccnc2OS(=O)(=O)C(F)(F)F)n1 |
CCC(OC)C([NH2+]C)c1ccc2c(c1)CCC2 |
CC(C)C[NH2+]Cc1nnnn1C1CCCC1(C)C |
O=C(COc1c2cccc1Cc1cccc(c1OCC(=O)N1CCOCC1)Cc1cccc(c1OCC(=O)N1CCOCC1)Cc1cccc(c1OCC(=O)N1CCOCC1)C2)N1CCOCC1 |
CCOc1ccc(C#N)cc1NC(=O)C1CCCN(C(=O)C(C)(C)C)C1 |
COc1ccc(Cl)cc1CN1CCOc2cc3c(c(C)c21)CC[NH2+]CC3 |
C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(COC2CCC(C3CCC(CCCCC)CC3)CC2)CC1 |
O=C(NCc1cc[nH]c1)C1Cc2cc(Cl)ccc2O1 |
NNC(CCC1CCCCO1)c1cccc2cnccc12 |
O=C(c1cnn(Cc2ccccc2)c1)N1CCCC1CCCO |
CCC(C(=O)OCC(=O)N1CCN(c2oc(c3ccco3)nc2C#N)CC1)c1ccccc1 |
c1cc2[nH]c(c3[nH]nc4ncc(c5cncnc5)cc43)nc2c(c2ccncc2)c1 |
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(N4CCCCC4)o3)c(=O)n2C1c1cc(OC)c(OCC)cc1Br |
Cc1nn(CCS(N)(=O)=O)c(c2ccc(F)cc2)c1c1ccc2c(c1)NC(=O)CO2 |
COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)CCNC(=O)c1ccc(F)cc1Cl |
Cc1cc(C)c2c([N+]#N)c(O)n(C)c2c1 |
Cc1ccc(C([NH3+])c2cc(C)c3ccccc3n2)c(C)c1 |
CCCCN(CCO)c1snc(N)c1S(C)(=O)=O |
COc1cccc(c2c(C(=O)NN=Cc3cccc(OC)c3O)nnn2c2nonc2N)c1 |
C[NH2+]CC(C)C(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1 |
C1=CC2Oc3c(cccc3c3nc4ccccc4c(c4ccccc4)n3)C2C=C1C1Cc2c(ccc3ccccc23)-c2ccccc21 |
Cc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(C(F)(F)F)cc1Cl)CO3 |
CCOC(=O)c1cc2ccccn2c(=Nc2ccccc2)n1 |
Cc1nc(Cc2ccccc2Cl)ncc1C(C)[NH3+] |
O=C1NC2(CCCc3sccc32)C(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1 |
CC(C=C(N=Nc1nncc2ccccc12)C(=O)[O-])Cc1ccccc1 |
CCCc1cn(c2nccn2CCC)c(=O)n1Cc1cnccc1c1ccccc1c1nn[n-]n1 |
Cc1ccc(CNc2nc(NCc3ccc(C)cc3)c3ccccc3n2)cc1 |
O=C([O-])CCC(=O)N1CCCCC1c1cccc(Cl)c1 |
CCOC(=O)C(=O)NNc1ccc(OCC)cc1 |
CSC(C)Cc1cccc(C(=O)[O-])c1 |
COC(=O)C1=C(C)[NH+]=C2SC=C(CC(=O)NCCc3cccs3)N2C1c1cccc(F)c1 |
COc1ccc(CN(C)C(=O)CCn2cncn2)cc1F |
Cc1ccc(C(C)NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1 |
CC(C)C([NH3+])C(=O)OC[NH+](C)C(C)(C)C |
CCC(=CC=CI)n1c(c2ccc(c3c4ccccc4c(c4ccc5ccccc5c4)c4ccccc43)cc2)nc(c2ccccn2)c1c1ccccn1 |
C[NH+](Cc1cc(=O)nc(N)[nH]1)C1CCN(C(=O)C2CCCC3CCCCC32)C1 |
Cc1cccc(C(C)C)c1NC(=O)c1cc(F)ccc1F |
CCOCC1(C)CCC[NH+](CC2COc3ccccc3O2)C1 |
CCOC(=O)C(C)=Cc1csc2ccccc12 |
COc1ccc(C(=O)N2CCCC2Cn2cnc3ccccc32)c(F)c1 |
COc1c[nH]c(c2cc(CO)[nH]n2)c2ncc(C(=O)C(=O)N3Cc4ccccc4C(c4ccccn4)C3)c1-2 |
CCOC(=O)c1cnc(C(F)(F)F)cc1Br |
C[NH+](C)CCNc1ncc(C(=O)N2CC[NH+](CC=Cc3ccccc3)CC2)cn1 |
Cc1c(C(N)=O)sc2nc(C(C)C)n(CCC(N)=O)c(=O)c12 |
CCCCCCCc1cncnc1 |
Cc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)sc2c1 |
CCN(CC)S(=O)(=O)c1cccc(C(=O)NOC)c1 |
CC(C)(C)c1cc(N(Cc2ccccn2)CP(=O)([O-])[O-])cc(C(C)(C)C)c1O |
CCOC(=O)[N-]S(=O)(=O)Nc1cc(C)c(C)cc1N |
CC(C)CCC(CCC(C)C)=NO |
CC(C)C(C(=O)[O-])N(CC(=O)[O-])C(=O)OCc1ccccc1 |
O=C(Nc1ccccc1Cl)OCCCCCCl |
CC1CC[NH+](CC(O)C23CC4CC(CC(C4)C2)C3)CC1C |
Cc1ccc(C(=O)NCC(=O)NC2CCc3ccccc32)cc1C |
COCC(NC(=O)c1cc2ccc(OC)cc2nc1C)c1nn[n-]n1 |
CC(C)(CC[NH3+])N1C(=O)CCc2cc(C[NH3+])ccc21 |
CCCNC(=O)c1cccn1c1nnc(N2CCCC2)s1 |
C=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 |
O=C(NCCC[NH2+]CCCC[NH2+]CCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1 |
C[N+]1([O-])C=[NH+]C(c2ccc(F)cc2)=C1c1ccncc1 |
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NNC(=O)C1CC1 |
Nc1ccnn1C(=O)C([NH3+])Cc1cnc[nH]1 |
c1ccc(CCCC2COCCO2)nc1 |
CC(C)Oc1ccc(C(=O)N(C)Cc2ccc(C(=O)[O-])cc2)cn1 |
CC[NH2+]C(CCC(F)(F)F)Cc1cc(C)cc(C)c1 |
COc1ccc2cc1OCc1cn(nn1)CCCOc1c(OC)cc(cc1OC)C(=O)NCCC1CCCCN1C2=O |
Cc1cc(Cl)cc(Nc2nc3ccccn3c(=O)c2CO)c1 |
CS(=O)c1nccc(C2(Br)C=NC(c3cccc(C(F)(F)F)c3)=[NH+]2)n1 |
CNC(=O)C1(Cc2ccccc2)CCN(C(=O)C(Cc2ccc(c3ccccc3)cc2)N(C)C(=O)C=CCC2([NH3+])CCC2)CC1 |
COC(=O)c1ccc(Nc2nc(C)cc(C(=O)NCc3ccccc3)n2)cc1 |
Cc1nn(C)cc1NC(=O)Nc1cccnc1C(=O)[O-] |
COC1(C(=O)CC#N)CCCC1 |
CC(C)Nc1ccc(F)cc1N1CCN(c2cc3ccccc3[nH]2)C(C=O)C1 |
O=C(CSc1nnc(c2ccccc2)n1Cc1ccco1)Nc1cc(Cl)ccc1Cl |
CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCC(=O)C(C)CC(=O)OCC2(CC1)C4(C)C31CO1 |
COCCCN1C(=O)CCc2ccc(N(C(=O)C3C[NH2+]CC(C(=O)NC(CO)CC(C)C)C3)C3CC3)cc21 |
COc1ccc(c2cc(=O)n(C)c(=O)n2CC(O)C[NH2+]C(C)(C)C)cc1OC |
CCCOc1ccccc1NC(C)c1cc(Cl)sc1Cl |
COC(C)(C)CCOC1CC2(CCC1O)OCCO2 |
COC(=O)C(Oc1ccccc1)c1cc(c2ccccc2)c(C)n1c1ccc(OC)cc1 |
NC(=O)OCc1ccc(COC(N)=O)c2nc3c(COC(N)=O)ccc(COC(N)=O)c3cc12 |
CONC1CC(NC(=O)OC(C)(C)C)C1 |
COC(=O)C(C=O)=Nc1ccc2c(c1)-c1c(c(C(=O)C(C#N)C(=O)Nc3ccccc3)nn1c1ccccc1)C2 |
COc1cnn(CC[NH+](C)C)c1C(C)=CCCBr |
Clc1ccccc1CC(Cl)CC1CCCC1 |
CCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cc(C)c3ccccc3n2)n1 |
C=CC1=C(SC)C(C)(C)OP1(=O)OC |
CCC(=O)NC(=S)Nc1ccccc1Sc1ncnc2scc(c3ccccc3)c12 |
CCC(C)(C)c1ccc(OCCCCC2C=C(Oc3ccc(S(=O)(=O)NCCO)cc3)c3ccccc3C2(O)C(N)=O)c(C(C)(C)CC)c1 |
[NH3+]Cc1c(c2ccc(Cl)c(Cl)c2)nc2ncccn12 |
COC(=O)OC1=C(C)NC(C)=C(OC(=O)NC(CO)C(C)C)C1c1ccccc1OCc1ccccc1 |
O=C([O-])c1c2ccccc2oc1c1ccc(C(F)(F)F)cc1 |
CC1(C)C(C#N)C1c1nc(c2ccc[nH]2)no1 |
COc1cc(c2noc(C[NH3+])n2)c(Cl)c2ccoc12 |
COC1OC2COC(c3ccccc3)OC2C(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2NC(=O)OCC(Cl)(Cl)Cl)C1NC(C)=O |
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