smiles stringlengths 7 778 |
|---|
CC1([NH2+]CC(O)c2ccc(O)c(CO)c2)CCC(C(C)(C)[NH2+]CC(O)c2ccc(O)c(CO)c2)CC1 |
CCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)CC(C)(C)C)c2n1 |
CC1C[NH2+]CCC1[NH2+]C1CCC2(CCOCC2)CC1 |
CC(=O)OCC1OC(OC2C(COC(C)=O)OC(Oc3c(Cl)c(Cl)c(C(c4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)c4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)c(Cl)c3Cl)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O |
COC(=O)C(CC1CCC1)C(=O)[O-] |
CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccccc1 |
Cc1cc(C(=O)N(C)C)ccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2C)CC1 |
CCO[Si](CCCNc1ccccc1)OCC |
CCCC(CC)C(CC)(c1ccc(=O)[nH]n1)C(CC)CCl |
CNC(=O)c1ccc(NC(C)c2ccc(C)o2)nn1 |
Cc1cccc(N)c1OCC1CCOc2ccccc21 |
COc1ccc(NC(=O)Nc2nccn(c3ccccc3)c2=O)cc1OC |
O=C1CCCCCCCC(=O)C(O)CCCCCCC1 |
CCC(C)Nc1ccc(C(=O)Nc2cc(OC)ccc2OC)nn1 |
COc1ccc(Cl)cc1C(=NC#N)N=c1sc(C(C)(C)C)cn1CC1(CC(=O)[O-])CC1 |
CC[NH2+]C(c1ccncn1)c1cccc2c1OCC2 |
CC(C)(C)CNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 |
CCOC(=O)c1sc(NC(=O)c2ccccc2SCc2noc(C)n2)cc1C |
CC[NH2+]C(C)c1csc(N(C)c2ccccc2OC)n1 |
COc1ccc(OC)c(C2=C(O)C(=O)N(c3cccc4cccnc34)C2c2ccc(O)c(Br)c2)c1 |
CCCCOCCC[NH2+]CCN(CC)CC |
CCn1c(SC(C)C(=O)OC)nnc1c1ccco1 |
C[Si](C)(C)C#CCc1csc2ccccc12 |
O=[N+]([O-])c1ccc(Cl)nc1NCC1CCCCC1CO |
[N-]=[N+]=NCCCNC(=O)c1ccc2cc(NC(=O)C3CC(=O)CC(=O)C3)ccc2c1 |
CC(O)C([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-] |
NC(Cc1ccc(Br)cc1Cl)C1CCCCS1(=O)=O |
Cc1cccc(CN(C)C(=O)c2cncc(Cl)n2)c1 |
[NH3+]COc1ccc(c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1 |
CCCOC1CCCN(c2ccc(C(C)=O)c(Cl)c2)C1 |
CCCC(C)[NH+](C)CC1CC(C)CCC1[NH3+] |
CC(=O)CNC(=O)c1cc2ccccc2o1 |
C[NH2+]C1CCN(c2cc(CF)nc(N)n2)C1 |
Cc1ccc(Cl)cc1NC(=O)CN1C(=O)SC(=Cc2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O |
Nc1ccc2c(c1)oc(=O)n2C(=O)c1ccc2nc[nH]c2c1 |
CC1(C)c2ccccc2-c2cc3c4c(cccc4c21)N(c1nc2ccccc2n1c1ccccc1)C=C3 |
CC(C)OC(=O)[N-]S(=O)(=O)NCCn1cc(N)cn1 |
Cc1ccc(C(=O)NC2CCCCC2C)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3)cc2)CC1 |
O=C(c1cccc(F)c1)N1CCCN(C(=O)c2ccccc2Cl)CC1 |
CCC(C)(C)NC(=O)CSc1nnc(c2ccc(Br)cc2)n1CCc1ccccc1 |
[NH3+]C1(c2c[nH]c3ccccc23)COC1 |
CCC[NH2+]C1CCCCC1C[NH+](C)C(C)CCSC |
CSCCC(C(N)=O)[NH+](C)CC(c1ccccc1)c1ccccc1 |
CCOC(=O)CCCNc1ncnc2c(OC)cc(OC)cc12 |
CCCCCc1cc(O)c2c(c1)OC(=O)C1(C#N)CC(C)=C(C)CC21 |
CC(OC(=O)c1ccc(C#N)cc1)c1nc(c2cccnc2)no1 |
CC1ON(C2OC(C3COC4(CCCCC4)O3)C3OC4(CCCCC4)OC32)C2C(=O)OCC12 |
CS(=O)(=O)OC1C(OS(C)(=O)=O)C(O)C(O)(n2cnc3c(Cl)ncnc32)C(O)C1OS(C)(=O)=O |
CC1CC(C)(C)CN1S(=O)(=O)N1CCCCCC1 |
CCOc1ccc(Cn2c(NC3CCCC3O)nc3c2c(=O)n(CC)c(=O)n3CCO)cc1Br |
CCC[NH2+]C(Cc1ncnn1CCC)c1ncc[nH]1 |
Cc1nc(c2ccc(C3CCCS3)s2)sc1c1ccnn1C(=O)c1cccc(C(F)(F)F)c1 |
COc1ccc(NC(=O)c2cccc(Cl)c2N)cc1 |
CC(=O)OC1C(OCc2ccccc2)OCC(O)C1OCc1ccccc1 |
CC1CCC(C(C)C)C(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)C1 |
[NH3+]C(O)COc1cc(F)ccc1Br |
CCOC(=O)CCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c[nH]c12 |
CC(C)[NH2+]Cc1cccnc1OC1CCCC1 |
Cc1ccc(Cl)cc1Nc1ccc([N+](=O)[O-])cc1C#N |
O=C(OCc1nc(c2ccccc2)no1)c1csc(c2ccc(F)cc2)n1 |
Cn1c([O-])c2ccccc2c(C(=S)Nc2ccccc2)c1=O |
COc1ccc(C(NC(=O)c2cc(C)n(c3cc(C)on3)c2C)c2nccn2C)cc1 |
N#CC(=Cc1cccc(N2CCCC2)n1)C(=O)NC1(c2ccccc2)CCCC1 |
OCc1ccccc1c1cccc2ccccc21 |
CC1CC(C)C[NH+](CCC(=O)Nc2ccccc2C[NH3+])C1 |
COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnccc12 |
Cc1nc(C2CCN(C(=O)c3sccc3Cl)C2)n[nH]1 |
O=C([O-])c1sccc1C[NH2+]Cc1ccon1 |
CC[N+]1(C)CCC(C2CC[N+](C)(CC)C2)C1 |
Cc1cc(C)cc(Cc2cc(C)[nH]c(=O)c2N)c1 |
CC(C)N(CC(F)(F)F)c1cc(C[NH3+])ccn1 |
COc1cc(C=C(C#N)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1 |
Cc1cc(CC2CCN(C(=O)C3CCC(F)(F)CC3)CC2)ccn1 |
O=C(CSc1nc(c2ccccc2)c(c2ccccc2)o1)Nc1ccc(O)c(C(=O)[O-])c1 |
Cc1cc(C)c(NC(=O)C(C)OC(=O)c2cccc3ccccc23)c(C)c1 |
Cc1cc(=O)oc2cc(OCc3nnnn3c3ccc(Cl)c(Cl)c3)ccc12 |
[NH3+]CCCCCC(=O)NC1CC=CCC1 |
Cc1ccncc1NCc1cc(C#N)n(C)c1 |
CC(CSc1nccc(=O)[nH]1)C(=O)OCc1ccccc1 |
Fc1cc(Br)cc(OCc2occc2C[NH2+]C2CC2)c1F |
NC(=O)C1CCN(C(=O)C2CCCN(C(=O)NC3CC3)C2)CC1 |
CCCC=CCCCCCCCCCCCCCCC1=NCC[N+]1(CC)C(C)O |
CCOc1cc(C2C(c3cccc(OC)c3)=C(O)C(=O)N2c2ccc3ccccc3c2)ccc1OC(C)C |
O=C(CS(=O)c1cccs1)c1ccc(Br)cc1 |
Cc1[nH]n(C)c2nc(=O)c(CCC(=O)NC3CCN(C(C)C)C3=O)c(C)c1-2 |
CCc1ccc(S(=O)(=O)NCc2noc(C)n2)cc1CO |
COc1cc(C)c(O[Si](C)(C)C(C)(C)C)c(O)c1OC |
COC1CC[NH+](Cc2ccc(F)cc2Br)C1 |
CCC(C)C1CN(CCc2ccc(Br)s2)CCC[NH2+]1 |
Cc1nc(c2ccc(F)cc2)sc1C(=O)Nc1cccc(C(F)(F)F)c1 |
CC=CCC[Si]1CCC([Si]2CCC(c3ccc(CCC)cc3)CC2)CC1 |
Cc1cccc(C(=O)Nc2ccc(NC(=O)CNC(=O)C3CC[NH+](CC(=O)Nc4cccc(C(=O)NC(C)C)c4C)CC3)cc2C)c1 |
CCCCCCCCCCCCCCCCC1OC(C)(C)OC1C1COC(C)(C)N1C(=O)OC(C)(C)C |
CC(O)CCN(C)c1ncc([N+](=O)[O-])cc1Cl |
O=C1CC2CCC(CN1)N2C(=O)CSc1nnnn1C1CC1 |
CCN(CC1CCc2cc(NS(=O)(=O)c3ccc(n4cc(CCCCC5CCCCC5)[nH]c4=O)cc3)ccc2O1)c1ccc[nH]c1=O |
CC([NH3+])CCCC(=O)NCCC1=CCCCC1 |
CC1C[NH+](CCCC(=O)Nc2ccc(F)c(N)c2)CCS1 |
CC(C)CCOCC[NH2+]Cc1ccc([N+](=O)[O-])cc1 |
COc1ccc(S(=O)(=O)NCCCC[NH+]2CCc3ccccc3C2)cc1OC |
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