smiles stringlengths 7 778 |
|---|
CO[Si](CCC1CCC([NH2+]CCSC)C(O)C1)(OC)OC |
CCCCc1ccc(C(NNC)=C([NH3+])c2cc(OC)c(OC)cc2OC)cc1 |
Cn1c(=O)cc(N2CCCC2Cn2nc(n3ccnc3)ccc2=O)[nH]c1=O |
CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N(c2ccccc2)C1=S |
O=C(CSc1ccc(CO)cc1)NC(=O)c1ccco1 |
CCN1CCCN(CC[NH3+])C(C)C1 |
COc1ccc(NC(=O)c2c(OC)cccc2OC)cc1 |
CCCN(CCC)C(=O)c1ccc(C(=O)[O-])cc1 |
Nc1c(Cl)c(Cl)c(F)c(Cl)c1Cl |
O=C(Nc1ccc2[nH]ncc2c1)NC1CC[NH+](Cc2ccccc2)CC1 |
CC(C)Cc1nsc(N2CCCCC2CNC(=O)c2ccccc2)n1 |
[NH3+]C(Cc1ccc(Br)cc1Cl)c1cc(Br)cc(Br)c1 |
CC(=O)Oc1cc2ncc(C(=O)[O-])nc2cc1OC(C)=O |
NC(=O)C1C(=O)CC2C(O)C3C(=Cc4ccccc4Cl)c4cccc([O-])c4C(=O)C3C(=O)C2(O)C1=O |
O=C(NC(c1cccs1)C1CCCC1)c1cnc2sccn2c1=O |
CC(O)C[NH2+]CC(=O)Nc1cc(C(=O)[O-])ccc1Cl |
CCN(CC)c1ccc(NC(=O)C[NH2+]Cc2ccc(OC)c(OC)c2)cc1 |
CCOC(=O)c1oc2c(c1C)-c1[nH]c3ccccc3c1C(c1ccccc1)C2 |
CCCCCCCCCCCCC1CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH2+]1 |
CC(=O)CC(CCCO)CC(=O)[O-] |
Cc1c(C(=O)NCC2C(=O)NC(C)CC2C)cc(C2CCC(CN(C)C)[NH2+]C2)cc1N(C)C1CCOCC1 |
CC(C)c1cc(NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])on1 |
Cc1ccc(O)c(C(CC[N+](C)(C)C(C)C)c2ccccc2)c1 |
COC(C)(C)CC=CC(=O)[O-] |
CCOc1cccc(Oc2nc(C)cc(C)c2C#N)c1 |
CCOc1ccc(C(=O)CCC(=O)NNc2nc(C)cc(C)n2)cc1 |
C[NH+](CCOc1ccccc1Cl)CC(=O)Nc1cccc(S(C)(=O)=O)c1 |
CCOc1cc(CNn2cnnc2)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1 |
Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NC(Cc4c[nH]c5ccc(O)cc45)C(=O)[O-])c(C)c32)c1C |
COc1ncnc2c1nc(N)n2CC(C)C |
CCCCOCCC(=O)Nc1ccc(N)c(C(F)(F)F)c1 |
CCOC(=O)Nc1nc(N)ns1 |
Oc1ccccc1C=NC1c2ccccc2OC2(N=Cc3ccccc3O)c3ccccc3SCC12 |
Cc1ccc(S(=O)(=O)N2CCc3cccc(C)c32)cc1 |
COc1c(Cl)c2c3c(cn(S(=O)(=O)c4ccccc4)c3c1OC)CCN2 |
COc1ccc(Cn2c(=O)c3c(C)nccc3c3cc(F)c(Cl)cc32)cc1 |
O=C([O-])CCCCCNC(=S)NCCCC(=O)[O-] |
CCCCCCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCCCCCC |
CCC[NH2+]Cc1ccc(N(CC)CCO)c(C(F)(F)F)c1 |
CCS(=O)CCNc1nc(C(C)C)nc(NC)c1C |
CC(C)c1cn(CC[NH2+]C(C)(C)C)c(C2CCN(c3ncnc4c3C(C(F)F)CC(=O)N4)CC2)[nH+]1 |
CNC(=O)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(OCCOCCOCCOC)c4)n3)c3ccccc23)cc(C(C)(C)C)c1 |
Cc1csc(C)c1N(Cc1ncccn1)C(=O)CCl |
Cc1[nH]cnc1c1ccc(NS(=O)(=O)Cc2ccc(F)cc2)cc1 |
CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Cn1cccn1 |
COC(=O)CC1COc2cc(OC3CCc4c3c(F)ccc4c3c(C)cc(OC(C)(C)C(N)=O)cc3C)ccc21 |
CCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC |
CCC([NH2+]CCC(=O)N1CCOCC1)C1CC1 |
N#Cc1ccc2cc(C(=O)CO)[nH]c2c1 |
FC(F)(F)c1ccc(C2[NH2+]CCNCc3ccccc32)cc1 |
CC(=O)Nc1ccc(OCC(O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)cc1 |
NC(=Nc1ccc(F)c(Br)c1)N[NH3+] |
Cc1cc(NC(=O)CN(C(=O)c2ccc(Br)cc2)C2CCCCC2)no1 |
COC(=O)c1c(NC(=S)Nc2c(C)cc(C)cc2C)sc(C(=O)N(C)C)c1C |
COC(CNc1nc2cc(Cl)c(Cl)cc2nc1Cl)OC |
CC(CCc1[nH+]cc(CC(C)(C)C)n1C)Cc1ccc(=O)[nH]n1 |
COc1ccc(CCNC(N)=[NH+]Cc2cc(c3ccccc3)on2)cc1OC |
Nc1cc(c2[nH]nc3nc(N4CCC5(CCCC5([NH3+])OC(=O)C(F)(F)F)CC4)cnc32)c(Cl)cn1 |
O=C(CCc1ccccc1)NCc1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 |
CC1(C)CCC2(CC[NH2+]CC2c2ccccc2Cl)CC1 |
CCc1nnc(SCc2cccc(C)c2)n1N=Cc1ccc(OC(C)(C)C)cc1 |
N#Cc1c(OC(F)(F)F)ncc(I)c1C[NH3+] |
COc1c(N)nsc1NCCc1ccsc1 |
CN([O-])C1=CCC(Cc2ccc(OC#N)cc2)C=C1 |
Cc1cc(C)cc(OCCC[NH+]2CC(CO)OCC2C)c1 |
Fc1cc(F)c(N(c2ccc(c3ccccc3)cc2)c2cccc(c3ccc(n4c5ccccc5c5sc6ccccc6c54)cc3)c2)c(F)c1 |
Cc1cc(NC(=O)c2cnc(N3CC[NH+](C)CC3)nc2)ccc1Br |
Cc1ccc(Nc2nc(NCCC(=O)NCCF)nc(Nc3ccccc3)n2)cc1S(=O)(=O)[O-] |
Cc1csc2nc(C(C)(C)C)c(Br)n12 |
Cc1c(CC(=O)NCC2CCNN2)c2c(n1Cc1ccccc1)CCCC2=O |
CCC[NH2+]C1CCC(N(C)C(=O)c2cc[nH]c(=O)c2)CC1 |
CCCOc1ccc(c2csc(NC(=O)C(C#N)=Cc3ccccc3OCCC)n2)cc1 |
CN(CCc1ccncc1)C(=O)c1sccc1Br |
O=C(NC1(c2ccccc2F)CC1)c1cnccn1 |
CCCCC(CC)(Cc1cc(C)ccc1C(=O)[O-])Cc1cc(C)ccc1C(=O)[O-] |
OC1(c2nc(F)ccc2F)CCC[NH2+]C1 |
O=C([O-])C1CCCCC1c1ccc(CN(C(=O)Cc2ccccc2)C2CC2)cc1 |
COc1ccc([N+](=O)[O-])cc1OC1CCC2(CC1)CC[NH+](C)C2 |
Nc1ccc2c(c1)N(C(=O)CC(F)(F)F)CCS2 |
C(=CC12CC3CC(CC(C3)C1)C2)C[NH2+]C1CC1 |
O=C([O-])c1cc(Oc2cccnn2)ccc1[N+](=O)[O-] |
COc1ccc(C2=C(O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccc(Cl)c2)c(OC)c1 |
COc1ccc2c(c1N1CCC(C(N)=O)CC1)CC[NH2+]C2 |
O=[N+]([O-])c1cc(S(=O)(=O)NC2CCC2)sc1Cl |
CC(Oc1ccc(F)c(F)c1)C(=O)N(C)Cc1ccc(Br)s1 |
CCCOc1ccc(Cc2c([O-])nc(N)[nH]c2=O)cc1C |
C[NH+]=C(NCc1cc(Cl)c2c(c1)OCCCO2)NCC1CCCO1 |
CCOP(=O)([O-])CC(=O)c1cccc(C(OC)(OC)c2ccc(OC)cc2)c1 |
CC(C)CS(=O)(=O)Nc1cccc(CBr)c1 |
Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)CC2)s1 |
O=C(C=Cc1cccc([N+](=O)[O-])c1)N(Cc1ccccn1)c1nc2ccc(Br)cc2s1 |
CCOC(=O)c1cc(c2ccccc2)sc1NC(=O)Cn1c(=O)cc(C)c2cc(C)cc(C)c21 |
[NH3+]C1CCCCC1CNC(=O)Cc1ccccc1 |
CN(C)c1cccc(NC(=O)NC2COc3ccccc3N(CC(=O)N3CC(C)(C)CC(C)(C)C3)C2=O)c1 |
COc1ccc2[nH]c(CC3([NH3+])CCCCC3)nc2n1 |
CC1CCCC(c2noc(CC(=O)[O-])n2)C1 |
CC1(C)OC2OC3C(=O)COC3C2O1 |
COCc1cccc(c2cncc3ccc(C(N)=O)nc32)c1 |
COCCC[NH+](C)CC(=O)NCC(C)(C)c1ccccc1 |
[C-]#[N+]c1ccc2c(c1)c(c1ccc(C#N)cc1C)cc1c3cc4c(cc3c(c3ccc(C#N)cc3C)cc21)-c1ccc(c2ccccc2)c2cccc-4c12 |
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