smiles stringlengths 7 778 |
|---|
CC(C)(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)CCCC4)C2c2ccccn2)cc1 |
[NH3+]C1CCCCCC1OCc1nccs1 |
CC(C)(C)C([NH3+])c1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)C(=O)N2CCCC2)cc1 |
C=CC(=O)N1CCCNC(=O)C1CC(C)C |
CC(C)Oc1ccc(C(C)C)c(C(C)C)c1 |
COc1ccc(c2ccccc2)c2sc(NC(=O)c3ccc(C[NH2+]CCO)cc3)nc12 |
COC(=O)CN(C(=O)c1ccccc1)n1c(C)cc(C=NNC(N)=S)c1C |
[N-]=[N+]=NCCn1ccccc1=S |
Cc1cccc2c1C=CC1c3c(c(=O)n(C)c(=O)n3C)C21 |
COc1cccc(CCOC(=O)Nc2cc(Br)ccn2)c1 |
Cn1cc(Sc2nc(Cl)nc(N3CCOCC3)n2)cn1 |
COc1cc(C)cc(C)c1NCC=O |
Nc1cccc(S(=O)(=O)C2=CC([NH3+])CC=C2)c1 |
CCCCC(NC(=O)Nc1cccc(OC)c1)C(=O)[O-] |
O=Cc1cc(B(O)O)cs1 |
CNC(=O)N(CC(=O)[O-])CC1CC1 |
CC(C)(CO)Sc1ccc2c(c1)CC(=O)N2 |
COC(=O)N1C2CCC1CC(O)(C#Cc1cccc(OC)n1)C2 |
O=c1nc2ncccc2c2n(c3ccccc3)[nH]cc1-2 |
O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)N1CCc2ccccc2C1 |
N#Cc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cc(F)cc(F)c3)C2=O)cc1 |
Cc1ccc(Cl)cc1C(=O)NCC(O)C(F)F |
[NH3+]C1CCOc2cc(I)cc(C(F)(F)F)c21 |
CC(C)C(O)CC(=O)c1ccccc1 |
CCOc1ccc(NC(=O)c2csc(NC(=O)Nc3cccc(C)c3)n2)cc1 |
Brc1ccnc(OC2CC2)n1 |
Cc1ccc(S(=O)(=O)NC(C2CCCCC2)[Si](C)(C)c2ccccc2)cc1 |
O=C(CNS(=O)(=O)CCc1ccccc1)NCc1ccccn1 |
CC(=O)NCCCCCC(=O)Nc1cccc(Oc2ccncc2)c1 |
Cc1cnnn1c1ccc(C(=O)C=O)cc1 |
O=C([O-])C1=C(Cl)CSC2C(N3C(=O)C(c4ccccc4)[NH2+]C34CCCC4)C(=O)N12 |
CC(C)(C)COC(CO)C(O)C(O)CO |
O=C([O-])c1ccc(Sc2ccc3ccccc3c2)o1 |
CC1=C[NH2+]C(NC(=O)C2=C(C)[NH2+]C3C=CC(c4ccccc4OCC(O)CO)NN23)S1 |
O=C1OCc2ccccc2C1=O |
COC(=O)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccc1 |
CCCC(=O)c1cc2[nH]c(=O)[nH]c2cc1Br |
Cn1nc(C2CC[NH2+]CC2)nc1NC(=O)c1ccc(OC(C)(C)C)cc1 |
O=C1COc2ccc(C[NH2+]CC3(O)CCOCC3)cc2N1 |
O=C(CC1=CCCCC1)NCC1CCC[NH2+]C1 |
O=C(Nc1ccc(NC2CCCCC2)cc1)c1cnc(c2ccccc2)nc1 |
COCC[NH2+]CCOCCc1ccc(OC)c(Cl)c1 |
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NCCC(=O)OC(C)C)ccc1Cl |
CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O |
CCC[NH2+]C1COCC1C(=O)NCc1ccc(C#N)cc1 |
CCN(CC)C(=O)c1cncc(C(=O)Nc2cc(C)ccc2C)c1 |
CCc1cc(CC)c2c(C#N)c(C=CC(=O)N(C)C3CCOCC3)n(C3CCc4ccccc43)c2n1 |
CC(C)COc1ccc(NC(=O)C(=O)[O-])cc1Cl |
CNc1snc(C)c1c1nc(c2ccc(Cl)c(Br)c2)no1 |
Cc1ccc(Br)cc1NC(C)C(=O)NC(C)C |
CC(C)(C)OC(=O)N1CCCCC1C[NH2+]CC1CCSC1 |
Cc1cccnc1C(CCCC(F)(F)F)NN |
CC[NH2+]Cc1sc(c2ccccc2)nc1C(C)C |
CC(Nc1c(F)cccc1F)c1cncs1 |
COc1c(C)cc(S(=O)(=O)N2CCCC(c3noc(C4CC4)n3)C2)cc1C |
O=C1CCC(C(=O)Nc2ccc(c3ccc(N4CCCCCC4)nn3)cc2)NN1 |
Cc1cc(C(=O)Nc2ccccc2S(=O)(=O)C(F)F)c(C)s1 |
COc1ccc(C[NH+]2CCNC(=O)C2CC(=O)N2CCCCCC2)cc1C |
CC(C)C(=O)Nc1nccc2c1CN(C(C)c1ccc(OC(F)(F)F)c(Cl)c1)C2=O |
CCOC1CCCN(C(=O)c2cccc(NC(C)C)n2)C1 |
CC([NH3+])(C(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccc1 |
O=C([O-])Cn1cc(NC(=O)C2COCC[NH2+]2)cn1 |
COc1cc(C=CC(=O)c2ccc(B(O)O)cc2)cc(OC)c1 |
Cc1ccc(CC(=O)n2c(Br)cc3c2CC[NH2+]C3)cc1 |
CC(C(=O)N(C)C)N(C)c1cccc(C2Nc3ccc(C(=O)[O-])cc3CC2(C)C)c1 |
CCc1cc(C(=O)Cl)ccc1F |
Cc1ccccc1CC(O)c1ccc2ccccc2n1 |
O=C(COC1OC(OC2OC(COC(=O)c3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 |
COc1cccc(CNC(=O)c2nnn(Cc3cc(Br)ccc3OC)c2N)c1 |
COc1cnn(C)c1C(=O)c1cccc(Cl)c1C |
CC(C(=O)[O-])S(=O)(=O)CCC1CCCO1 |
Cc1cccnc1Cn1cnc2cc(C(=O)[O-])ccc21 |
CC(=O)Oc1c(Br)cc(C=NNC(=O)c2cccc3ccccc23)cc1Br |
CC1(C)c2ccccc2-c2ccc(c3cc4c(c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc(c5ccc(c6ccncc6)cc5)nc4c4ccccc34)cc21 |
O=C(Cc1ccc(Cl)cc1)Nc1ccc(NCc2ccncc2)nc1 |
CCC1CCCCN1c1cnc(C(=O)N2CC[NH+](CC)CC2)cn1 |
COCOC1CCC2(C)C(C1)C(OCOC)CC1C3C(=O)C=C(C(C)COC(C)=O)C3(C)CCC12 |
O=C(NN=Cc1ccc(S(=O)(=O)[O-])o1)c1ccc2c(c1)OCO2 |
CCCNC(=O)c1ccccc1NC(=O)C[NH+]1CCC(C(=O)NC(C(=O)Nc2cc(C(=O)NC)ccc2OC)C(C)C)CC1 |
CCn1c(=O)c2c(nc3n2cc(C)n3c2cccc(CO)c2)n(C)c1=O |
Nc1onc(c2cn[nH]c2)c1c1ccc(OC(F)F)cc1 |
CCc1ccc(Oc2nc(CC)c(Cl)cc2Cl)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O |
Cc1ccc2ccn(Cc3ccc(C(=O)[O-])cc3F)c2c1 |
Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC(Cc2ccccc2)CC1 |
CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(C(=O)NCC[NH+](C)C)c(F)c4)cc3c21 |
CCCc1[nH+]ccn1c1cc(NC)nc(C(C)(C)C)n1 |
N=Cc1ccc2ccccc2c1c1cccc(C2C=Cc3ccccc32)c1 |
c1cnc2c(C[NH2+]C3CCCOCC3)cccc2c1 |
CC(C)C(NC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)[O-] |
Cc1cc(OCC(=O)Nc2ccc(N)cc2Cl)ccc1Cl |
C[NH+]=C(NCCCOCC1CCCO1)NCCC(=O)NCc1ccccc1 |
CCOc1ccc(N2C(=O)c3ccc(C(=O)NCC#N)cc3C2=O)cc1 |
CCc1cc(Oc2cc(F)ccc2Br)nc(C)n1 |
CCN(CC)c1ncc(C[NH2+]Cc2ccc(OC)cc2)s1 |
O=C(NCCc1nnc2n1CCC2)NC1CC1C1CCCCC1 |
N#CC1(CC2CC3CCC2C3)CC1 |
CCOC(=O)c1sc(c2ccc(OC)c(OC)c2)cc1NC(=O)c1cnc2c(cnn2C(C)C)c1 |
CC#CCCC([NH2+]C)c1cc(Br)ccc1C |
Cc1cc(C)c(C(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)cc1C |
CC(=O)Nc1cccc2c1C(=C(C#N)C#N)CC2=C(C#N)C#N |
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