smiles stringlengths 7 778 |
|---|
c1ccc(CC[NH2+]Cc2ccc(C[NH2+]CCc3ccccc3)nn2)cc1 |
c1ccc2cc(c3cccc(c4ccc5c6ccc7ccccc7c6c6nc7ccccc7n6c5c4)c3)ccc2c1 |
CC(=O)N1CCC(Nc2nc(C3=C[NH2+]C4NCC(Cl)C=C34)ncc2F)C1 |
O=C(c1ccn2cnnc2c1)N1CCCN(C(=O)c2ccco2)CC1 |
O=C(COC(=O)c1csc(NCc2ccccc2)n1)Nc1ccc(F)cc1F |
CCCC([NH2+]C)c1ccc(c2ccc(F)cc2C)s1 |
CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1 |
CCCCCNc1cnc(C(=O)N(C)c2ccccc2)cn1 |
O=C(C=Cc1cn(c2ccccc2)nc1c1ccc(Cl)cc1)Nc1nc(c2ccncc2)cs1 |
CC1(C)c2cc(c3ccc(c4cccc(c5ccc6c7ccccc7c7nccnc7c6c5)c4)cc3)ccc2-c2ccc(n3c4ccccc4c4ccccc43)cc21 |
Cc1cc(NC(=O)C=Cc2ccco2)n(c2ccc([N+](=O)[O-])cc2)n1 |
O=C(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CC=C(c2ccccc2)CC1 |
CC[NH2+]Cc1ccc(N2CC(C(N)=O)CCC2C)cc1Cl |
CC1CCC(Cc2ccc(CCCC(=O)c3cncc(C(=O)CCCc4ccc(O)cc4)c3)cc2)CC1 |
CC(C)(C)Cc1nc(Cl)c(I)c(Cl)n1 |
CC=CCC(C)C(O)C(C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(C(N)=O)C(C)CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)CN(C)C(=O)C(C)C |
CC(C)(C)c1cccc2c1oc1c(N(c3ccccc3)c3cc4c5ccccc5oc4c4ccccc34)cccc12 |
CC(C)Oc1nc(NCc2cc(F)ccc2F)ccc1N |
COC(=O)c1cc(NC(=O)c2ccccc2SC(C)C)cc(C)c1C |
CC(CC=O)c1cc(C(F)(F)F)cc(Br)c1[O-] |
COC(=O)N1C(=O)CSc2ccc(CC[NH3+])cc21 |
Cc1ccn(c2ccccc2NC(=O)N2CCCC(C[NH+]3CCCCC3C)C2)n1 |
Cc1cccc(C(=O)NCc2ccnc(c3ccc(C(=O)NC(C(=O)N(C)N)C4CCCCC4)o3)c2)n1 |
CN1CC[NH+](CCCN2c3ccccc3Sc3c2ccc2ccccc32)CC1 |
Nc1ccc(NCC2Cc3ccccc32)c2cccnc12 |
COC(=O)c1cc(N)c2cc(Cc3ccc(F)cc3)cnc2c1O |
CCc1nc(c2cn3ccccc3[nH+]2)nc(N)c1I |
Cc1c(Cl)cccc1N1C(=O)C(Cl)=C(Nc2ccc(CC(=O)NC(C)c3ccccc3)cc2)C1=O |
COC(=O)C1(OCC2OC(OC3C(C)C(COCc4ccccc4)OC(OCCCc4ccccc4)C3OCc3ccccc3)C(NC(=O)OCC(Cl)(Cl)Cl)C(OC3OC4COC(c5ccccc5)OC4C(OC4(C(=O)OC)CC5OC(=O)N(C(C)=O)C5C(C(C)C(COC(C)=O)OC(C)=O)O4)C3OC(=O)c3ccccc3)C2C)CC2OC(=O)CC2C(C(C)C(COC(C)=O)OC(C)=O)O1 |
CCC[NH2+]CCC(C)[NH+](C)C(C)c1ccccc1Cl |
CN(CCC1CC1)C(=O)Nc1ccc(C[NH3+])cc1 |
Cc1cc2nc(C)c(CCC(=O)NCc3c(C)nn(c4ccccc4)c3C)c(C)n2n1 |
CCn1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(N)=O)n1 |
CC(C[NH3+])CN1CCCCc2ccccc21 |
CCOC(=O)c1cc2c(Br)cccc2n1C |
O=C(Nc1ccc(c2[nH]c(c3ccc(NC(=O)C4CCCCCC4)cc3)c[nH+]2)cc1)c1ccc(Cl)cc1 |
CC(C[NH2+]Cc1cccnc1)Oc1ccc(Cl)cc1 |
Cc1nc2n(c1C#N)NC(=O)C(C(C)C)N2 |
CCOCCC[NH2+]CC(O)c1ccc(C)c(C)c1 |
COc1ccc(Br)cc1S(=O)(=O)NCC(C)(O)C(=O)[O-] |
CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(O)c1nccs1 |
CCCCCc1cccc(OC(=O)OCCCC)c1CCCCC |
COCC1=C(c2cccc(C(=O)[NH+]=C(N)NOS(C)(=O)=O)c2)c2ccccc2CC1 |
CC(C)C(CO)Nc1ncnc2c1oc1ccccc12 |
CS(=O)CCNC(=O)N(CC(=O)[O-])CC(=O)[O-] |
COc1ccc(C#CCCO)cc1COC1CCCCC1 |
CC(C)(C)c1ccc(C(=O)N(Cc2cccs2)C2CCOCC2)cc1 |
Fc1ccc2nc(C(F)(F)C(F)F)nc(Cl)c2c1 |
O=C(NCc1ccccn1)c1coc(C[NH+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)n1 |
CC(=O)NCC1CC[NH+](C2CCN(c3ccccc3)C2=O)C1 |
O=COCC(=O)CCCC(=O)[O-] |
CNS(=O)(=O)c1cc(NCC2CCCOC2)ccc1C |
CC1CC(C(F)(F)F)n2nc(C3CCCN3C(=O)CCc3ccno3)cc2N1 |
COC(=O)CCc1cnc2cc(Br)[nH]cc1-2 |
c1ccc(C2=NC(c3ccc(c4ccc(C5Nc6c(c7cccnc7c7ccccc67)N5c5ccccc5)cc4)cc3)[NH+]=C(c3ccc(c4ccccc4)cc3)N2)cc1 |
Cc1cccc(C(=O)NOC(C)(C)C)c1[N+](=O)[O-] |
CCCNc1cc(C(F)(F)F)cc(NC2CCOC2C)n1 |
CCCc1nnc(SCc2ccc(C(=O)OCC)o2)n1N=Cc1cc(Cl)c([O-])c(Cl)c1O |
Clc1cnn(Cc2cccnc2Cl)c1 |
CCOCCCSc1cc(F)ccc1N |
CCC(C)(C)Nc1c(N)cccc1C(=O)[O-] |
CC[NH+](CC)CCCC(C)N1C[NH2+]CC1=O |
COc1cc(c2ccc3[nH+]cc(S(C)(=O)=O)c(NCC4CC[NH+](C)CC4)c3c2)cc(Cl)c1O |
CC(C)C(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 |
CN(CC1CCCOC1)C(=O)NC1CCOC2(CCSCC2)C1 |
CCCC(C)[NH+](C)Cc1ccc(N)nc1 |
Cn1nc(N)c(I)c1COCC(F)(F)F |
CC(=Cc1cccnc1)C(C)(C)C |
c1ccc2c(c1)OCCCN2CCC1CC2CCC(C1)[NH2+]2 |
O=c1c2c3n(c(=O)n1Cl)CCN3c1ccc(C(F)(F)F)cc1N2 |
COc1c(C)c(F)cc(CC(C)=O)c1C |
CC[NH+]1CC(COC)OC(COC)C1 |
CCCCCCCCCCCCOC(COP(=O)([O-])OC1OC(C(N)=O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1OC1OC(CO)C(O)C(O)C1NC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] |
CSc1nc(C)c(CCC(=O)Nc2cc(c3nnco3)ccc2C)c(C)n1 |
CCCc1c(NC(=O)N2CC3CCCC3(C(=O)[O-])C2)cnn1c1ccc(C)cc1 |
Clc1c(Cl)c(Cl)c(SNc2ccc(NSc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c3ccccc23)c(Cl)c1Cl |
O=C([O-])C1CCc2c(Br)cccc2C12CC2 |
Cc1ccc(C(N)=O)cc1Nc1nc2ccccc2n1c1ccncn1 |
CCCC[n+]1c(C=C2Oc3ccc(n4ccc5ccccc54)cc3N2CCCS(=O)(=O)O)sc2ccc3c4ccccc4ccc3c21 |
Cc1ccc(C(=O)Nc2c(F)cccc2F)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NCC(=O)Nc2cccc(C(=O)N3CCCC3)c2C)CC1 |
O=C(c1ccc(F)cc1)N1CCCN(C(=O)C2([NH+]3CCOCC3)CCC2)CC1 |
CC1CCCc2[nH+]c(S(=O)(=O)N3CCSc4ncccc43)cn21 |
CC1CC1C[NH2+]C1CCC2(C1)OCCO2 |
Cc1cnc(C)c(C=Cc2ccccc2)n1 |
COC(CNC(=O)NC1CCOCC1)c1cccc(F)c1 |
Cc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C |
N#CCC1(CS(=O)(=O)N2CCCC(C(=O)NCC3CC3)C2)CC1 |
O=C(Nc1cccc(CN2CCCCC2=O)c1)C1c2ccccc2Oc2ccccc21 |
CC1(C)c2cc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc3c4ccccc4n(C(C)(C)C)c3c21 |
Cc1nc(c2ccc(OCC[NH3+])cc2)no1 |
NC(=S)c1ccc(F)c(COCc2ccc(Br)cc2)c1 |
Cn1cccc1C1CNC(=O)C(C)(C)[NH2+]1 |
CC[NH2+]C(CC)C(C)Sc1nc(C)co1 |
N#Cc1ccc2ccn(CC(=O)NC3CCCCCC3)c2c1 |
CN(C)c1nc(NC2CCC(NC(=O)c3cccc(Cl)c3)CC2)nc2ccccc12 |
CC(=O)OC(C=C(C)CCC=C(C)CO)CC(C)=CCO |
CC[NH2+]C(C)c1c(F)cccc1Oc1cc(F)ccc1Br |
CCCOC=CC(=O)C(C)C(=O)OC |
CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1 |
Cc1c(NC(=O)CNC(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)N(C)C)c3C)CC2)cccc1C(=O)NCC(C)C |
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