smiles stringlengths 7 778 |
|---|
O=C(CN1CCCC(F)(F)C1)Nc1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 |
CCN(CC1CCC[NH2+]C1)C(=O)COc1ccc(Cl)cc1 |
CCN(C)C(=O)C[NH2+]Cc1cc2ccccc2[nH]c1=O |
CC(C)C[NH+]1CCC([NH2+]CCCC(F)(F)F)CC1 |
CC(C)Oc1ccnc(NCC2(CO)CCCCC2)n1 |
Cc1[nH+]cc(C([NH3+])CN2CCC2)n1C |
CCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 |
CC(C)CCCOc1cccc(C(C)O)c1 |
CCCCCCCCCCCCCC1CCC(c2ccc(N)cc2)CC1 |
CCCC(=O)N(CCC(=O)[O-])c1ccc(Cl)cc1 |
CCCCC(CC)COC(=O)CCCC(C)(C)c1ccc2cc3ccc(C(C)(C)CCCC(=O)OCC(CC)CCCC)cc3cc2c1 |
O=C(NCCSCc1ccco1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O |
Cc1nnc(CNc2ccccc2F)o1 |
CCCc1cc(CBr)cc(CCC)c1OC(C(=O)OC)c1ccc2c(c1)OCO2 |
CC(=O)NCc1ccc(c2csc(NC(=O)C(C)NC(=O)C(C)(C)C)n2)o1 |
COc1ccc(Cl)c2c(C)cc(CO)nc12 |
Cc1ncc(NC(=O)c2nnn(Cc3ccncc3)c2C)cn1 |
O=C(CCCc1csc2ccccc12)N1CC(O)CC1CO |
CC(C)(C#N)c1nc(c2ccc(Cl)c(Cl)c2)cs1 |
C=C(C)CC(C)(C=O)C1CCC2CC1C2(C)C |
CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccncc1)n2Cc1ccccc1F |
Fc1ccc(c2nnc(SCc3ccc(F)cc3Br)n2CC2CCCO2)cc1 |
Cn1cc[nH+]c1CCn1cc(CO)c2cccnc21 |
COC1CCCCCC=C1Br |
Cc1cc(Cl)ccc1NC(=O)CN1CCCC1=O |
CC1CN(C(=O)CNC(=O)c2cccnc2)CCS(=O)C1 |
O=C(COc1cccc(F)c1)NN=CC=Cc1cn(Cc2ccccc2)nn1 |
COCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccccc1 |
C=CC(C)CC(=O)OCCC |
O=C([O-])CC1CN(c2ncc([N+](=O)[O-])cn2)CCO1 |
O=C(c1ccc(c2ccccc2)cc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 |
O=S(=O)(Cc1c(Cl)cccc1Cl)NCCO |
CCCNC(=O)c1csc(CN(CCC)C(=O)Nc2ccc(Cl)cc2Cl)n1 |
O=C(Cl)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 |
COC(=O)c1ccc(OCC2CCCC[NH+]2C)c(N)c1 |
COC(=O)C12CC3CC(CC(NC(=O)c4snnc4C)(C3)C1)C2 |
CC(C)(NC(=O)Cc1cccc2ccccc12)c1ccccc1 |
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccco1 |
COCCCN(CCOC)c1cccc2c1CC[NH2+]C2 |
CCCCC(c1ccccn1)[N+](=O)[O-] |
N#CCCCCn1c(=O)cc[nH]c1=O |
COC(=O)c1cc(C)c(N)c(OC)c1 |
CC(=O)Nc1cc(C(=O)N2CCOCC2)nn1c1ccccc1 |
COP(C)O[Si](C)(C)C |
C#CC1(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OC(n2ccc(=O)[nH]c2=O)C(OC)C1F |
CCOCC(C)OC(=O)c1cc(N)c(C)s1 |
Nc1nc(C(=O)NCCCOC2CCCCC2)cs1 |
CC1=C(C(=O)OCC(C)C)C(c2ccccc2[N+](=O)[O-])NC(=O)N1C |
CCNC(C)CS(=O)(=O)c1ccc2ccccc2c1 |
CCCC(=O)Nc1cccc(C(C)C(=O)[O-])c1 |
COc1ccccc1NC(=O)C1(C#N)COC1 |
Cc1cc2cc(CBr)c(C(F)(F)F)cc2s1 |
CCOC(=O)C1=C(C)CC(=NN(Cc2ccccc2)c2ccccc2)CC1 |
CC(C)C(C)Nc1cc[nH+]cc1N |
CC1CCCCCN1S(=O)(=O)c1ccccc1S(=O)(=O)Cl |
CCNc1nc(SNC(=O)Nc2ccccc2Cl)nc(N(CC)CC)n1 |
CCOC(=O)C(O)c1c(Br)cnn1CC[NH+](C)C |
CCCCCCCn1cc(COC(C)(C)CCOC(C)(C)CCC(=O)[O-])nn1 |
Fc1cc(F)cc(c2ccc3scnc3c2)c1 |
Cc1nnc(NC(=O)N2CCC(COc3ccccc3)CC2)s1 |
CC1CCCC([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)C1 |
Cc1ccc([N+](=O)[O-])c(C(=O)NCc2ccn[nH]2)c1 |
COCCCN1C(=O)C(=O)C(=C([O-])c2cccc3ccccc23)C1c1ccco1 |
CC(C)N=Cc1cc([N+](=O)[O-])ccc1Cl |
CCCCCCCOC(=O)C1CC=C(C)C1C(=O)OCCCCCCC |
CC(C)(C)c1c(Br)c(=O)nc(N2CCCC([NH3+])C2)n1Cc1ccccc1C#N |
Cc1cccc(N2CCN(C(=O)c3ccc(S(N)(=O)=O)o3)CC2)c1C |
CC([NH3+])c1cc2n(n1)CCCC2 |
C=C(C)CNN=CC(C)(C)C |
Cc1ccc(NC(=O)COc2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)cc2Cl)cc1 |
CCCCCCCCC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=CCCCCCCCC)C(=O)C[NH2+]CCO |
CC(=O)OC(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C |
Cc1ccsc1C(=O)C1CNc2ccccc2O1 |
C[NH2+]C(C)c1cccc(Cl)c1OC |
C=CC(=O)NCC1CCC([NH+](C)C)CC1 |
COc1ccc(CSc2nc3nc(OC4COC5C(O)COC45)[nH]c3cc2Cl)cc1 |
CCCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1OC |
CCOc1cc(C=NN(CC)c2ccc(C)cc2)cc(Cl)c1O |
COc1ccccc1c1cc(C(=O)N2CCN(c3cc(n4cncn4)ncn3)CC2)[nH]n1 |
CC([NH3+])C1(c2cccc(Cl)c2O)CC1 |
CC1Cc2ccccc2N1c1cnc(C(=O)NCCc2c[nH]c3ccccc23)cn1 |
CNc1nc(C2CC2)nc(NCc2ccccc2F)c1C |
CC(C)(CCO)NC(=O)c1cc(C(F)(F)F)ccc1Br |
O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccn1)N1CC2C(CNS(=O)(=O)C(F)(F)F)C2C1 |
CCCC(C)(O)C[NH+]1CC(C(C)(C)C)C1 |
COc1ccc(C[NH+]=C(N)NCCc2c(C)[nH]c3ccccc23)cc1OC |
CCCOCCCNc1ccc([N+](=O)[O-])c(C)n1 |
Cc1ccc(n2c(SCCn3c(C)csc3=O)nnc2N2CCCC2)cc1 |
C[NH+](C)CCNC(=O)COc1ccc(c2nc3[nH+]cc(Cl)c(NC4(Cc5ccc(F)cc5)CC[NH2+]C4)c3[nH]2)cc1 |
NC(=O)CCC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(=O)NCC(=O)[O-] |
COC(=O)Cn1c([O-])c(c2ccc(Cl)cc2)c(=O)[nH]c1=O |
CCCCC1(C)OC(=O)C(O)=C1c1ccc(F)cc1 |
Cc1ccc2c(CC(=O)N(Cc3ccccc3)C3CC3)coc2c1C |
CC(=O)Nc1ccc(S(=O)(=O)NN(C)S(=O)(=O)c2ccc(C)cc2)cc1 |
COc1cc(C(=O)Nc2ccc3c(c2)CCC3)cc(OC)c1C |
Cc1cc(Cl)ccc1NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O |
CC(Cc1ccc(Cl)cc1)N(C)C(=O)CC1CCC(=O)CC1 |
CC(CC[NH3+])c1cc(Cl)c(F)cc1Cl |
Cc1ccn2c(CSCc3ccccc3)c(C(F)(F)F)nc2c1 |
O=C1CCc2cc(S(=O)(=O)NCC3CCc4ccccc43)cc3c2N1CCC3 |
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