smiles stringlengths 7 778 |
|---|
CC(C)(C)C([NH3+])c1cc(Cl)sc1Cl |
CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCNC(=O)c1ccccn1)Cc1ccccc1 |
Cc1cn(C2CC(O)C(COC3OC4(CO)CN(C(=O)OC(C)(C)C)CC3C4O)O2)c(=O)[nH]c1=O |
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCCCC(=O)[O-] |
c1csc(C([NH2+]C2CCSc3ccccc32)C2CC2)c1 |
CC(C)(C)[NH2+]CC1CC[NH+](C2(C)CCCOC2)C1 |
CCC1CC1Nc1ccc(C#N)c2ccccc12 |
CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC)ccc1OCC(O)NN=Cc1ccc(c2ccc(C(=O)OC)cc2C)o1 |
O=C(Oc1ccc2c(=O)c(Oc3ccc(c4ccccc4)cc3)coc2c1)c1ccccc1I |
COc1ccc(OC)c(S(=O)(=O)NCC(=O)NCc2cccnc2)c1 |
O=C(NCC1CCCCC1)C(C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 |
COCCCS(=O)(=O)Cc1ccc(N)c(F)c1 |
Cc1cnc(Cc2c(Cl)cccc2Cl)nc1CO |
Cc1ccccc1CCNc1ncnc(Cl)c1[N+](=O)[O-] |
CC1CN(CC(=O)N(C)Cc2ccsc2)CC(C)[NH2+]1 |
COc1ccccc1CN(C)CC(C)([NH3+])C1CC1 |
Fc1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1C2=C1CC[NH+](CC2CCOCO2)CC1 |
COC(=O)C(C)(C)c1nccc(c2ccccc2Br)n1 |
COc1c(C(=O)N2CCC(C(=O)NC(C)C)CC2)sc2c1CCC2 |
CN(Cc1csc(Br)c1)c1nc2c(s1)CCCC2=O |
CCC[NH2+]Cc1nc(C(C)C)ncc1N(C)C(C)CC |
CCC(C)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC(C)C)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
Cc1ccc2c(c1)C1NC(=S)N(C(C)C)C(C)(O2)C1C |
CCCCCc1cc(O)c2c(c1)OC(C)(C)CC2(O)c1ccncc1 |
CCC(CC)(OC)C(O)c1ccc(Cl)c(OC)c1 |
CC(=O)Nc1c(C)cc(S(N)(=O)=O)cc1C |
COc1ccc(N2C=CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC[NH+]1CCCCC1 |
CN(C)C(=O)c1ccc(Cl)c(NC(=O)C[NH3+])c1 |
COC1CCC([NH2+]C(c2cccs2)c2nccn2C)C1 |
CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N1CCc2[nH]ncc2C1 |
C#Sc1cc2c(O)cc3c(c2cc1SC)-c1ccccc1C31CC(C)(C)C(C)(C)C1 |
C=C(C)COc1c(Br)cc(C=C2N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1Br |
CN(C)C(=O)c1cccc(NC(=O)COCC(=O)[O-])c1 |
CCC(OC)C(O)C1CCOC2(CCOCC2)C1 |
C[Si](C)OC(C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)NC(=O)OC(C)(C)C)C(C)(C)C |
Cc1ccc(C(=O)CS(=O)(=O)C2CCCNC2)cc1C |
CC(SCc1cccc(CCl)c1)c1ccccc1 |
CC12CCC3C(C(O)CC4(O)CC(=O)CCC34C)C1CCC2=O |
[NH3+]CCSc1cc(SCC[NH3+])c(C(F)(F)F)cc1NC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)c(SCC[NH3+])cc2SCC[NH3+])ncn1 |
O=C(NCc1csc(c2ccccc2)n1)c1ccc(I)cc1 |
COc1ccc(OC)c(Nc2cnnc(Nc3cccc(C)c3C)n2)c1 |
N#Cc1ccc([N+](=O)[O-])c(N2CCC(CC[NH3+])CC2)c1 |
Cc1ccccc1c1ccc(NC(=O)[O-])c(NC(=O)CC(=O)c2sccc2Cl)c1 |
C=C(OO)N(C(=C)OO)C1CCCCC1[NH+](CCCC(=O)[O-])C(=C)OO |
CC(=O)N(CCOc1nc(Cl)nc(Cl)n1)C(C)=O |
COc1cc(Cl)cc(C[NH2+]C(C)(C)C(N)=O)c1O |
OC(c1ccco1)c1ccc(Br)s1 |
COc1ccc(C[NH2+]CC(C)N2CCN(C)CC2)cc1OCCCC#N |
Cc1ccc(N2CC(C)(C)[NH2+]CCC2(C)C)cc1 |
CC1(C)OCC(Nc2cc(Cl)c(Cl)cc2Cl)CO1 |
CC[NH2+]C(Cc1ccccc1)c1cccc(Br)c1 |
Cc1ccnc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)c1 |
CCCCn1ncc(C)c1NC(=O)Cc1nc(=O)[nH][nH]1 |
C[NH+]1CCC(C[NH2+]Cc2cnc(C(C)(C)C)s2)C1 |
Cc1ccc(Br)c(Nc2ccc(C#N)cc2F)c1 |
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(N4CCOCC4)o3)c(=O)n2C1c1ccc(Cl)cc1 |
CC(C)C(C)NC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 |
CC(C)C(C(=O)Nc1nc(C(C)(C)C)cs1)S(=O)(=O)C(C)C |
Bc1cn(C)nc1C(=O)N1CC[NH+](CC(=O)c2ccc(C(F)(F)F)cc2)CC1 |
CCCCCCCCCCCC(=O)OCC1OC(OC2C(CO)OC(O)C(O)C2OC(=O)CCCCCCCCCCC)C(O)C(O)C1O |
CC(O)C[NH+](Cc1nc(N)nc(Nc2ccc(F)cc2)n1)C(C)C |
CC(C)c1ccc(n2nc(COc3ccccc3)c3c2C(C#N)C(C)(C)CC3=O)cc1 |
Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC(C)(C)C[NH3+])c2)cc1 |
Cc1ccc2c(OC3CC4C(=O)CC5(P(=O)([O-])Cc6c(F)cccc6F)CC5C=CCCCCCC(CC(=O)OC5CCCC5)C(=O)N4C3)cc(c3ccccc3)nc2c1Cl |
CCOC(=O)c1c(C(F)F)cnc([N+](=O)[O-])c1F |
Cc1nnc2ccc(N3CC(C[NH2+]C4CCCC4O)C3)nn12 |
NC(=O)c1ccc(NC(=O)C[NH+]2CCN(CCn3ccnc3c3ccccc3)CC2)cc1 |
COc1ccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1 |
CC(C)CC(NC(N)=O)C(=O)NC(C)CC(=O)[O-] |
FC(F)c1cccc(CBr)n1 |
CC(C)COC1CC([NH2+]C2CC(O)C2(C)C)C1(C)C |
CC(C(CNc1ccnn1C(=O)OC(C)(C)C)OCc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 |
O=S1(=O)CCN(CO)CC1 |
CC1CC[NH+](Cc2cccc(OC(C)(C)C(=O)[O-])c2)CC1 |
COC(=O)CN1C(=O)C(c2ccccc2)Oc2ccc(C(C)=O)cc21 |
COCc1ccc(C[NH3+])c(F)c1 |
COc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)Nc4cccc(F)c4)c3C)CC2)ccc1NC(=O)c1ccccc1C |
CC(=O)c1ccc(c2ccc(C(=O)OCC(=O)Nc3ccc(CC#N)cc3)o2)cc1 |
Cc1cc(N)c(C)c(C[NH+](C)C2CC[NH+](C)CC2)c1 |
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)c1 |
CC1(C)CC(=O)C2(C#C2)C(=O)C1 |
CCOC(=O)CCC(NC(=O)c1ccc(C(C)Cc2coc3nc(N)nc(N)c23)cc1)C(=O)OCC |
COc1cccc(SCCl)c1 |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=Cc1ccc(c2nc3c([nH]2)c(=O)[nH]c(=O)n3CC(C)C)cc1 |
COc1ccc(Br)cc1Nc1nc(Cl)cs1 |
O=C(c1ccc(F)c(F)c1)N1CCN(c2c([N+](=O)[O-])ccc3c2CCN3)CC1 |
Brc1ccc2c(c1)c(c1ccccc1)cc1nncn12 |
Cc1ccnc(NCC2CC2c2ccccc2)n1 |
CCOC(=O)C1CCCN(C(=O)N2CCC(NC(=O)c3ccc(C)c(C)c3)CC2)C1 |
Nc1ccc2nc(c3cn(C4CC(O)C(CO)O4)c(=O)[nH]c3=O)sc2c1 |
O=C([O-])C1CCN(c2cc(n3ccnc3)ncn2)CC1 |
O=C=NCc1ccc(C2CCCC2)cc1 |
C=CC(=O)OC(CCl)CS(=O)(=O)[O-] |
CCCCOCC1(CC(N)=[NH+]O)CC1 |
Nc1cc(F)c(Nc2cc(Cl)cc(Cl)c2)cc1C(=O)[O-] |
Cn1ccc(CNc2cccc(Br)c2C(N)=S)n1 |
O=C1C=C(c2ccccc2)SC1(O)c1cc2ccccc2s1 |
CCCCN(C(=O)c1cc(C(=O)[O-])on1)c1ccccc1 |
CC(=O)NC(C)c1ccc(Oc2cnc(Oc3ccc(OC4CCCC4)cc3Br)s2)cc1 |
CC#CCC[NH2+]C(C)c1cc(F)ccc1F |
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