smiles stringlengths 7 778 |
|---|
CC([NH3+])c1nc(C(=O)Nc2cnn(CC(=O)[O-])c2)cs1 |
O=c1[nH]nc2ccc(c3ncc(F)cn3)cn12 |
NC(=O)Nc1ccc(C(=O)NCC2(O)CCOC2)cc1 |
N#Cc1ccc(NCc2ccc(Cl)cc2)c(F)c1F |
C[NH2+]C(c1cncc(OC(C)C)c1)c1cc(C)oc1C |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CCCN3C(=O)C3CC[NH+](C(C)C(=O)Nc4ccc(Cl)c(C(=O)NC(C)C)c4)CC3)ccc2C)cc1 |
Cc1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1Br |
CSCCC(C=Cc1ccccc1)NC(=O)OCC(C)C |
O=C(c1ccc(Cl)cc1Cl)N(CCc1cccs1)Cc1cccnc1 |
CCOc1cccc(C(=O)C(C)Cl)c1CBr |
Cc1cc(OCc2cccc(Br)c2)ccc1Cl |
CC(=O)C=C(O)C(=CC(C)=O)NN=C(c1ccccc1)c1ccccc1 |
CCc1noc(C(C)[NH+]2CCN(c3c([N+](=O)[O-])c(C)nn3C)CC2)n1 |
[NH3+]C(CO)C(=O)NCc1nccs1 |
Cc1ccc(C2CCCN2C(=O)c2cnc3sccn3c2=O)cc1 |
O=C1C=C(c2ccc(O)cc2OC2OC(CO)C(O)C(O)C2O)OC1Cc1ccc(O)cc1 |
COc1ccc(OC)c(C(=O)OCC(=O)NC(C)c2ccccc2OC)c1 |
CCCCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(Br)c(C)c3)cc3cc(Cl)ccc32)cc1 |
CCC(C)(C[NH+]1CCC(C)(C)C1)C(=O)[O-] |
Cc1cc(Cn2c(C)nc3c2CC(C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C |
O=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1F |
CCn1c(SC(=Cc2cc(Br)ccc2OCc2ccccc2)C(=O)[O-])nnc1c1ccc(Cl)cc1 |
Cc1cccc(c2ccc(CC=O)o2)c1 |
N#CC(=NO)C(=O)Nc1cccc(F)c1 |
CCOc1ccc(C(=O)N(C)C2CCN(c3cnccn3)CC2)cc1 |
CC(=O)N(c1ccccc1)c1nc(COC(=O)C2CC2)cs1 |
CCCN(CCC)C(=O)c1ccccc1SC(=O)C(C)C1NC(=O)C1C(C)O[Si](C)(C)C(C)(C)C |
Cc1nnc(NC(=O)CCOc2cccc3c2OC(C)(C)C3)s1 |
CCN(C(=O)N1CCCC(C)C1)c1ccncc1 |
NC(=S)NN=Cc1ccc(F)c(F)c1 |
CCc1cc(CC(CC(F)(F)F)NN)n(C)n1 |
O=C([O-])CC1(O)CCC[NH+](Cc2ccncc2)C1 |
Cn1ncc(NCc2ccc(OC3CCCC3)nc2)c(Br)c1=O |
O=C([O-])C=Cc1ccc(NC2CCC[NH2+]C2)nc1 |
CCOCc1cc(=O)[nH]cc1c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(C#N)cc1 |
COc1cc(c2cc3ccc(O)cc3oc2=O)ccc1O |
C=Cn1nnc(NC(=O)c2cccc(OCC(C)C)c2)n1 |
CC(C)Oc1cccc(N2CCC(C[NH3+])C2)c1[N+](=O)[O-] |
Nc1ccc(Br)cc1SCc1cc(Cl)c2c(c1)OCCO2 |
CC(Cc1ccc(F)cc1)[NH2+]C1Cc2ccc(Cl)cc2C1 |
c1ccc(c2nc3sc4ccccc4c3c(c3ccccc3c3ccccc3c3cccc(c4nc5sc6ccccc6c5c(c5ccccc5)n4)c3)n2)cc1 |
C[NH2+]C(c1cnccn1)C1Cc2ccccc2O1 |
COc1cccc2ccc([N+]#N)cc12 |
O=C(OC1CCC23CCCN2C(=O)CCCC3C1)c1ccc(Br)cc1 |
CCC1CCCC[NH+]1CCNC(=O)NC1COCC1O |
Cc1ccc(C=C2C=C(c3ccccc3)N(c3cc(C)ccc3C)C2=O)cc1 |
COC(=O)c1ccc(Cl)cc1NC(=O)C(C)CCl |
C[NH+](C)CCNC(=O)c1ccc(c2cnc(N)c(c3nc4ncccc4o3)c2)cc1 |
COc1ccccc1CN(CC1CCCO1)C(=O)CCNC(=O)Cc1ccccc1 |
COc1ccc(C(=O)Nc2c(C#N)cnn2C)c2sc(C3CC3)nc12 |
CCOc1ccccc1N1CC(C(=O)N2CCCC2c2ccc(OC)cc2)CC1=O |
CCC1(O)c2ccccc2OC1c1ccccc1 |
CCC[NH+]1CCCC1(O)C(=O)[O-] |
Cc1ccc(C2(C)NC(=O)N(CC(=O)NCCc3ccc(F)cc3)C2=O)o1 |
COCCOC(=O)C(C)N1CCNc2cc(Cl)ccc21 |
CCCC(C(=O)NC(C)CSCC)C(N)=S |
CSc1cc(Br)c2c(C)csc2c1 |
Cn1cccc1C(=O)OCC(=O)NCC(F)(F)F |
CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 |
C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C)cc1 |
COc1cc(CNC(=O)c2cnn(c3ccc(C)cc3)c2C(F)(F)F)ccc1OCC1CCCO1 |
C=C1CCN(C(N)=O)CCC(N2CCCc3cc(c4cnn(C)c4)ccc32)=N[NH+]1C1COC1 |
Fc1ccc(C[NH2+]Cc2cccc(Br)n2)cc1Cl |
CCOc1cccc(C2CC[NH2+]CC2)n1 |
COc1ncc(N2CCOc3ccc(OC4CCN(C(=O)c5cocn5)C4)cc32)cc1C#N |
CCOC(=O)CCCCCCOc1ccc(c2c[nH+]c3ccc(c4cn[nH]c4c4ccc(F)cc4)cn32)cc1 |
C=CCC(=C=S)[Si](CC)(CC)CC |
C[NH+](CCCS)CCc1ccc2c(c1)CCC2 |
CCCCCCOCCOCCOc1cccc(OC)c1 |
Cc1ccc(C)n1CC1CC[NH+](C)C1 |
Cc1cc(N)cc(S(=O)(=O)N(C)C2CCCCC2C)c1F |
Nc1nc(=O)n(C2OC(COP3(=O)CP(=O)([O-])OP(=O)([O-])O3)C(O)C2O)cc1CO |
CCc1nc(C)ccc1B(O)O |
N#CCSCC(=O)NC(c1ccc(Br)cc1)C1CCC1 |
COC(=O)c1cc(Br)c(F)c2c1OCOC2 |
[O-]NCc1ccc(F)c(CO)c1 |
C=C(NNC(=O)c1ccccc1Cl)c1oc(C)cc1C |
CC(C)OC(=O)C(Cc1c[nH]c2ccccc12)N=Cc1c([O-])[nH]c(=O)[nH]c1=O |
O=c1[nH]c(CS)ncc1[O-] |
CCCCC(OCC1CC1)C(=O)OC |
CC(C)(C)OC(=O)NC1C2CCC1CC(C[NH3+])C2 |
COC(CNC(=O)c1ccccc1CC[NH3+])C(=O)[O-] |
COc1ccc(c2cc(C(=O)[O-])c3cc(C)ccc3n2)cc1Cl |
CC(CC(N)=O)[NH2+]Cc1cnn2ccccc12 |
CC1CCN(C(=O)c2cc(N)cc(Cl)c2)CC1O |
COc1ccc(C(N)=O)cc1NC(=O)CNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)NC(C)C)c2)CC1 |
CC(C)NC(=S)N1CC2CCCC[NH+]2CC1C |
CC1NC(=O)c2ccc(Nc3cc(NC(=O)C4CC4)ncn3)cc21 |
CCCCN1C(=[NH+]C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(Cl)cc1F |
Cc1ccc(NC(=O)Nc2snnc2C(=O)Nc2cccc(Cl)c2C)cc1 |
O=C(CSCc1ccc(Cl)s1)NCCCCCCO |
CCN(CC)C(=O)CSC1=[NH+]c2ccccc2C2=[NH+]C(Cc3c[nH]c4ccccc34)C(=O)N12 |
C[NH2+]C(Cc1cc(F)ccc1Br)c1ncn[nH]1 |
Cc1ccc(C2OC(C)(C)C(C)(C)O2)cc1C |
Cc1ncc(C(C)(C)OCc2cccc(Cl)n2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1 |
COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1cc2ccnc(N)c2cc1C |
CCC(=O)CCCCC#CC1=CCC(C(C)(C)C)CC1 |
CNC(=O)c1ccc(N2CCCC([NH2+]C)C2)c([N+](=O)[O-])c1 |
Nc1nc(c2ccccc2OCc2ccccc2)cs1 |
COc1ccccc1N1CCN(CC(=O)Nc2nc(C)cs2)C1=O |
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