smiles stringlengths 7 778 |
|---|
Cc1cc(OCc2ccccc2)c(c2csc(n3cccc3C=O)n2)cc1Cl |
COc1cc(C(=O)N2CCC3(CC2)OCCO3)cc(Cl)c1OCC(C)C |
O=C1CCCC2(CN(S(=O)(=O)C3CCCCC3)CC2c2cccnc2)N1 |
C[NH+]1CCC(Oc2ccc3c(c2)CN(C(=O)c2cc4c(CC5CCCC5)[nH][nH]c-4cc2=O)C3)CC1 |
NC(=O)c1cccnc1NN1CCOCC1 |
CC[NH2+]Cc1cccc(Cl)c1N(CC)Cc1ccco1 |
CCNC(=O)c1sc(N2CCCOCC2)c(C2CC2)c1N |
Cc1c(C(=O)CSc2nnc(COc3ccccc3)o2)c2ccccc2n1C |
Cc1ccc(S(=O)(=O)n2ccc3c2C2C(=O)C=CC(=O)C2CC3)cc1 |
CC(C)(C)CC1C(=O)OC(C(C)(C)C)N1C(=O)c1ccccc1 |
COc1cccc(N2CC[NH+](Cc3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)CC2)c1 |
CC[NH+]1CCN(c2cc3[nH]cnc(=O)c3c(Nc3ccc(N4CCOCC4)nc3)n2)CC1 |
CC1CCN(C(=O)C(C)C2C[NH2+]C2)CC1C |
Cc1cccc(Cl)c1S(=O)(=O)NC1CCOc2ccc(C(=O)N(C)C3CCN(c4cc[nH+]cc4)CC3)cc21 |
CC(=O)Nc1cc(NC(=O)CCNC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3C)CC2)ccc1F |
COc1ccc(CN2C(=O)C3(COc4cc(OC)c(C#N)cc43)c3ccccc32)cc1 |
COc1ccc2c(c1)CCCC2NC(=O)C1CCN(S(C)(=O)=O)CC1 |
O=C1C(=Nc2cccc(F)c2)c2ccccc2N1NN1CCc2ccccc2C1 |
CCN(CC)c1ccc(Nc2nc(C(C)[NH3+])cs2)c(C)c1 |
CC([NH3+])CCC(=O)NCCCNC(=O)c1cccs1 |
Cc1cc(C(=O)N2CCCC2C(=O)NC2CC2)no1 |
CC1CN2CCCC2C[NH+]1C1(C)CCOC1C |
O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CC[NH+](C(CO)CO)CC1 |
COC(=O)C1=C(C[NH+]2CCN3C(=O)N(C4CCCC4C(=O)[O-])CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl |
Cc1cc(C=C(C#N)Sc2nc3ccccc3[nH]2)c(C)n1c1ccccc1Cl |
Cc1c(Cl)c2ccc(C(=O)N3CCN(C(=O)[O-])CC3)cc2nc1c1cccc(C#N)c1 |
N#CCC(=O)c1cc2c(cc1Br)OCCO2 |
CCCC(CC(C)C)NC(=O)c1ccc2nc(C)oc2c1 |
CCCCC(CC)C(=O)c1c[nH]c2ccccc12 |
CC(=NOCc1ccc(OC(C)C)cc1)c1nc2ccccc2n1C(F)F |
CCC(CCl)(CCl)NC(=O)c1ccc(Cl)cn1 |
CCC1(C)OC(=O)OC1CC1CCCCC1 |
CCOc1cc(C=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccc(Cl)cc1 |
CCC(C)(CC(C)(C)c1ccc(O)cc1)C(=O)[O-] |
CCN(Cc1ccncc1)c1ccccc1C=CC(=O)[O-] |
COCCNC(=O)NCC1(C(=O)[O-])CCC(C)CC1 |
COc1ccc(C[NH+]2CCOC(C[NH+](C)CC(N)=O)C2)cc1F |
Cc1cc2nc(C)c(=O)n(Cc3ccc(C(=O)NCCC[NH+]4CCN(C)CC4)cc3)c2cc1C |
CCC(CC1CC1)NC(=O)c1cccc(C(F)(F)F)c1F |
C#CCN(C)C(=O)Cn1ccnn1 |
CCNc1ncnc(N(CCC#N)C(C)C)c1CC |
Fc1cc(c2n[nH]c(C3CC3)n2)cc(F)c1F |
CC1N=Cc2[nH]ccc2C1Oc1ccc(N)cc1F |
COC(OC)c1ccc(C(CC#N)c2cccnc2)cc1 |
Cc1nn(Cc2ccc(C(=O)[O-])o2)cc1Cl |
COc1cccc(c2nc(CC(=O)[O-])cs2)c1OCc1ccccc1C |
CC(=O)OC(C)(C)C1CCC2(C)C=CC(C)CC(O)C3=C(C)CC(O3)C12 |
COCC(Cl)CN(C)C(=O)CCCc1ccccc1 |
COc1ccc(C(=O)Nc2ccc(CN3C(=O)C4(OC(CC(=O)N5CCCC5CO)C([Si](C)(C)O)C4C)c4cc(Cl)ccc43)cc2)cc1 |
O=C(OC1COC1)C1=CCCC1 |
Cc1ccc(S(=O)(=O)n2ccc3ccc(n4cncn4)nc32)cc1 |
CC=C(C)c1nnc(C(N)=O)s1 |
CCCCCCC[NH2+]Cc1ccc(CC(C)C)cc1 |
CCNC(=O)C(CC)Oc1ccc2c(c1)CCCC2 |
CCC(=CC[NH2+]Cc1ccccn1)C(=O)[O-] |
CCNc1nc(NCC)nc(Nc2ccccc2CC)n1 |
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(F)c(NC(=O)C4CCCCC4)c3)C(C)C)CC2)cccc1C(=O)N1CCCC(C)C1 |
O=S(=O)(c1ccoc1)N1CC2(CCCC2)C1 |
O=C([O-])C1COCCN1C(=O)C1CC2CCC1[NH2+]2 |
O=C(Nc1ccc(F)c(c2nnc3n2CCCCC3)c1)c1ccc(SC(F)F)cc1 |
COc1ccc2c(c1)C([NH2+]C(C)C)CC(C)S2 |
O=C(CSc1ccc(F)cc1)N1CCC(Oc2ccncc2Cl)CC1 |
CC(C)c1ccn(c2nc(N)nc(N3CCCCC3)n2)n1 |
CCCOc1ccc(n2cc(c3ccccc3)c3c(NCc4cccnc4)ncnc32)cc1 |
CN1CCCCC([NH3+])C1c1cccc(C#N)c1 |
OCC[NH+]1CC(O)C(O)C1c1ccc(O)cc1 |
COc1ccccc1C(CC(=O)N1CCc2cccnc21)C1(C)C=CC(=O)O1 |
O=C(CCCc1cccs1)N1CCCN(C(=O)Cc2ccccn2)CC1 |
Cc1nonc1N1CC[NH+](Cc2nc(c3cccc(Oc4ccccc4)c3)oc2C)CC1 |
COC(=O)c1c(NC(=O)C(C)C)sc(C)c1C |
CCOC(=O)C([NH3+])CSCC(=O)Nc1cccc(C)c1 |
CC(C)(C)OC(=O)N1CCCc2cc(C(F)(F)F)ccc21 |
Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nc(c2ccccc2)cs1 |
O=c1nc[nH]c2ncn(c3cccc(Cl)c3)c12 |
CC(C)(C)CC(NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1 |
NC(=O)N[Si]1(NC(N)=O)CCCCO1 |
O=C(NCc1nc2ccccc2n1CCc1ccccc1)C1CC1 |
Cc1nc2ccc(C(=O)N3CCC4(CC3)CN(CC(=O)[O-])C(=O)O4)cc2[nH]1 |
CCC1[NH2+]CN(CC(C2CC2)C2CC2)C1=O |
O=C(C1CC2CCCCC2N1C(=O)c1ccccc1)N1CCCC(c2nccs2)C1 |
Cc1ccccc1C(C[NH2+]C(C)(C)C)Cc1cncs1 |
CCC(CO)NS(=O)(=O)c1ccc(C)c(C(N)=O)c1 |
Nc1c(NNC(=O)c2ccc(F)cc2)[nH]cnc1=O |
Clc1cccc(c2nnc(Cc3nc(c4ccc(Br)cc4)no3)o2)c1 |
[NH3+]Cc1c[nH]n(C2C3CC4CC(C3)CC2C4)c1=O |
Nc1cc(Cl)cc2c1[nH]c(=O)c(=O)n2C(F)(F)F |
C=CCn1c(CCC(=O)[O-])ccc1c1ccc(F)cc1 |
CCN1CN(c2ccccc2F)C2(CC[NH+](CCCn3c(=O)[nH]c4ccccc43)CC2)C1=O |
CCNC(=O)C(=O)NCCCCCO |
CC1(O)CCCN(C(=O)c2ccc([N+](=O)[O-])c(NN)c2)C1 |
OC(C1CCCC2CCCCC21)(C(F)(F)F)C(F)(F)F |
COC(=O)c1c(NC(=O)c2cccc(NC(C)=O)c2)sc(C)c1c1ccccc1 |
Cc1ccc(CNc2ncc(c3ccncc3)c(c3ccoc3C)n2)o1 |
Cc1ccccc1Nc1ccc(NC(=O)c2cccc(Cl)c2)nc1 |
Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)CCN4)CC2)c1C |
CC1OC(Oc2c([O-])c3c(=O)cc(OC4OC(CO)C(O)C(O)C4O)cc-3oc2c2ccc(O)cc2)C(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O |
O=C(NCc1ccccc1C(F)(F)F)Nc1ccc(OC(F)(F)F)cc1 |
Cc1oc(c2ccccc2)nc1CCOc1ccc(CCC(=O)[O-])c(CNC(=O)c2cccc(F)c2)c1 |
CC(C)OCC[NH+](C)Cc1ccc(CO)cc1 |
COc1cc2c(cc1OC)C(O)C(O)(COc1cccc(O)c1)C2 |
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