smiles stringlengths 7 778 |
|---|
CC1=C(C(=O)Nc2ccc3n[nH]c(C)c3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1 |
CCC1=[NH+]C(=O)C(C(C)[NH3+])N=N1 |
NC(=S)C(NC(=O)CCC1CCCCO1)C1CC1 |
O=C(C=Cc1ccc(SC(F)(F)F)cc1)Nc1ccc(NC(=O)C2CC2)cc1 |
COc1cc(n2c(N)nc3cccc(Cl)c32)ccc1F |
C=C(C)C(C)[NH2+]Cc1cccc(c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)c1 |
CCCOc1ccc(C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccc(O)c2)cc1 |
Cc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1CCC2 |
CC(C)(C)OC(=O)NC1=[NH+]C2(c3cc([N+](=O)[O-])ccc3F)CC(CF)OCC2CS1 |
CC1(C(=O)N2CCCC3(CC[NH2+]C3)C2)CC[NH2+]C1 |
CC(CC(=O)[O-])NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 |
Cc1ccc(C(=N)CBr)cc1C |
CCC(C)C([NH3+])C(=O)NCC1CCCCC1C |
COC(=O)CNC(=O)c1ccc(NC(=O)c2csc(C)c2)cc1 |
CC1=CC2=C(CC1F)C1OCC(C)CC1CC2 |
CCC[NH2+]C(Cc1cc(F)ccc1F)c1cscc1C |
Oc1ccccc1c1nc(C2CC2)ncc1N1CC[NH2+]CC1 |
CSCC(C)(O)CNc1c(C#N)c(=O)n(C)c(=O)n1C |
Cc1cc(NC(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)no1 |
C=Cc1cc(COc2ccccc2[N+](=O)[O-])cc(OC)c1 |
CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)C1CCC(=O)N1 |
Cc1nc(C(C[NH3+])NC(=O)c2cc3ccccc3[nH]2)sc1CO |
CCC(=O)ON=C(c1ccccc1)c1cn(c2ccccc2[N+](=O)[O-])c2ccccc12 |
CC1(n2c(C#CC3(O)CCCC3)c(C(N)=O)c3c(N)ncnc32)CC1 |
O=C([O-])CCCC=CCC1C(O)CC(OP)C1C=CC(F)(F)COc1ccccc1 |
C[NH2+]CCNC(=O)CSc1cc(Cl)ccc1Cl |
Cc1c[nH+]c(c2ccc(c3ccc(Cl)cc3Cl)cc2)n1CC1CCN(C(=O)C2CC2)C1 |
COCCCN(C)C(=O)C=Cc1ccc(Cl)cc1Cl |
CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c(Cl)c1 |
Cc1cc(OCc2occc2C(=O)[O-])cc(C(C)C)c1 |
O=c1ccc2c3ccn(O)c4ccc(=O)n(c2c1)c34 |
COC(=O)COc1ccccc1OCCOc1ccccc1N(CC(=O)OC)CC(=O)OC |
CCc1ccc(S(=O)(=O)NCCC[NH+](C)Cc2ccccc2)cc1N |
CCC[NH2+]Cc1cc(F)ccc1N1CC(C)OCC1CC |
Cc1cc(NC(=O)C2CCCN2C(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(Cl)c(C(=O)NC(C)C)c3)CC2)ccc1NC(=O)c1ccc(Cl)cc1 |
C[NH2+]CCCCC([NH2+]C)C(=O)NCCCCC(NC(=O)C(CCCC[NH2+]C)[NH2+]C)C(=O)NC(CCCCNC(=O)CCCN1C(=O)C=CC1=O)C(C)=O |
CC=Cc1ccc(OCC(=O)N2CC3CCCC3C2C(=O)[O-])c(OC)c1 |
C=CC(=O)NC(NC(=O)C=C)C(C)C |
N#Cc1cc(COc2ccc(C(=O)[O-])cc2N)ccc1F |
Nc1cccc(C(=O)NCC2CCC(O)C2)c1Br |
CC[NH+](CC)CCc1nc(C)c(C[NH2+]C2CC2)c(C)n1 |
Cc1cc(C)cc(c2ccc3c4c(cc(c5cc(C)cc(C)c5)c3c2)C(O)C(O)c2cc(c3cc(C)cc(C)c3)c3cc(c5cc(C)cc(C)c5)ccc3c2-4)c1 |
COc1ccc(C=CC(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1OC |
O=C1CCc2cc(C(=O)CC[NH+]3CC=C(c4ccccc4)CC3)ccc2N1 |
Cc1cc(C)c(NC(=O)c2ccc(N)cc2C)c(C)c1 |
COc1ccc(CNc2ccc(CCl)cc2)cc1F |
COc1ccc(Br)c(NC(=O)CC2CC[NH2+]CC2)c1 |
C=C[Si](C)(CCCC)O[Si](C)(C)O[Si](C)(C)c1ccc(C(C)CC)cc1 |
CCN(CCOC)c1ncc(N)cc1C(=O)OC |
CC1CC(Nc2ccc(N(C)CCO)cc2)c2ccsc2S1 |
CCN(CC(=O)[O-])C(=O)N1CCCC1C |
[NH3+]C(c1cc(Br)c(Br)s1)c1cc2c(cc1Cl)OCCCO2 |
COc1ccc(C2CCNO2)cc1 |
CCCNc1ccc([N+](=O)[O-])c(N(Cc2ccccc2)C(C)C)n1 |
COCC[NH2+]Cc1csc(C[NH+]2CCCCCC2)n1 |
Cc1cnn(CCCNC(=O)c2ccccc2NC(=O)C(C)(C)C)c1 |
CSc1ccc(NC(C)(C)CC[NH3+])cc1 |
COc1ccc2nn(c3cc(OCCCO)cc(C(C)(C)C)c3O)nc2c1 |
COc1ccc2[nH]cc(CCNC(=O)c3cn(C(C)C)c(=O)c4ccccc34)c2c1 |
C#CCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2ccccc21 |
OCCOc1ccc(OCC(O)CO)cc1 |
Cc1csc([N+](=O)[O-])c1S(=O)(=O)NC(C)(C)C(=O)OC(C)(C)C |
OCCc1nc(Cl)c2c3c(n(Cc4ccccc4)c2n1)CCCC3 |
CCC1C(=O)NCCN1c1ccc(C(=O)[O-])nc1 |
Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1nnc(Cc2ccccc2)s1 |
Cc1cc(C)[n+]2n1C(=O)C(c1ccc(C3C(=O)n4c(C)cc(C)[n+]4C3=O)cc1)C2=O |
Cc1ccn(c2ccc(S(=O)(=O)Cl)c(C(F)(F)F)c2)n1 |
C=CCOC1C(O)CC(CN=[N+]=[N-])OC1O |
CCCC(C[NH3+])C(=O)N1CC=C(c2ccccc2)CC1 |
CCC1CCCCC1OC(=O)c1cccc(N)c1Br |
C#CCOc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1 |
CCn1ncc(N)c1C(=O)Nc1cccc(Cl)c1F |
C#CCCc1[nH]c(=O)n(CCCC)c1Cc1ccc(c2ccccc2C(=O)[O-])cc1 |
Cc1cc(C)n(CCCC(=O)N2CCCN(C(=O)CC(C)C)c3ccccc3C[NH2+]CC2)c(=O)n1 |
OC(CCc1nccs1)c1ccc2c(c1)OCO2 |
CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl |
Cc1ccccc1C(=O)c1c(O)cccc1O |
O=C1CC(c2ccncc2)C2(CCN(C(=O)Cc3cccs3)CC2)N1 |
Cc1nc(=O)n(CCCS(N)(=O)=O)c(C)c1C(C)C(=O)[O-] |
CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2C1c1c(OC)ccc2ccccc12 |
CC1c2cc(Br)c(N)c([N+](=O)[O-])c2CC1[NH3+] |
Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3cc(Cl)ccc3C(N)=O)CC2)cccc1C(=O)Nc1ccc(F)c(F)c1 |
[NH3+]C(CC(=O)C(CCO)CC[NH+]1CCOCC1)C1CCc2cc(F)c(F)cc21 |
CCOCCCNS(=O)(=O)c1ccc2c(c1)CC(C)N2 |
CNc1cc(N2CC(C(=O)NCCc3ccc(S(=O)(=O)F)cc3)C2)nc(N)n1 |
N#Cc1cccc(COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 |
Cc1nc(N2CCc3ccccc32)sc1C(C)[NH3+] |
CCC(C)CC(C)(CCl)C(C)C |
CC(NC(=O)N1CCC(C(=O)[O-])CC1)c1ccc(c2cccnc2)cc1 |
CC(C)C1CCN(C(=O)N2CCC(CC(=O)[O-])C2)CC1 |
CCNC(NCCS(C)(=O)=O)=[NH+]Cc1ccco1 |
Cc1cnc(NN)nc1Oc1ccc(C#N)cc1F |
CONC(=O)COc1cc(c2c(CCCl)[nH]c(C(F)(F)F)c2CCCl)c(F)cc1Cl |
COc1cc(=O)n(c2ccccc2C)nc1C(=O)N1CCOCC1 |
Cc1ccc(Cc2cc(c3cc(C)c(C)cc3c3cc(C)ccc3Oc3ccc(C)cc3)cc(C)c2C)cc1 |
COc1ccccc1C(C)CC(=O)N(C)Cc1ccc(OCC(=O)[O-])cc1 |
CC1CN(c2c(C=O)cc3c(N4C(=O)OCC4c4ncnn4C)noc3c2F)CC(C)O1 |
Cc1ccc(N(C)C(C)C[NH2+]C2CC2)c(C)c1 |
O=C(Cc1ccc2c(c1)CCC2)CC1CSCC[NH2+]1 |
N#Cc1ccc(COc2cc(F)cc(CCl)c2)cc1 |
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