smiles stringlengths 7 778 |
|---|
COc1cc(Br)ccc1C(O)c1cc(C)c(Br)s1 |
C=C([NH2+]CC1CCCC(C2C=CC(C)=CC2)O1)C(C)=C([NH+]=CN)C(=O)N1CCC([NH2+]C2CCOCC2OC)CC1 |
CCC(C)C(=O)OC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3 |
CCCc1nnsc1C([NH2+]CC)C(CC)CC |
COP(=O)([O-])OC(N)=O |
CCC1CCCCN1C(=O)c1cncc(N(C)c2ccccc2)c1 |
Cc1ccc(C(=O)NC(CBr)c2ccccc2)o1 |
C[NH+](Cc1cc(C#CC[NH3+])cs1)CC1CC2CCC1C2 |
O=C(NC1=[NH+]CCS1)Nc1ccc(Cl)cc1Cl |
C[NH2+]Cc1cnc(C)nc1N1CCC(C)(C)C1 |
COC(=O)c1cncn1C1c2ccccc2OCC1(C)C |
COc1cc(Nc2ccc3nnnn3n2)cc(OC)c1 |
C=CCOc1c(CCCCC)cc(CCCCC)cc1[Si](C)(C)C1C=C([NH+]2CC3=C(CCC=C3)C2)c2ccccc21 |
C[NH+](C)CCn1ncc(Cl)c1C(=O)Cc1ccccc1F |
FCC1=[NH+]Cc2ccccc2N1C1CCOCC1 |
CC(C(=O)Nc1nccs1)N1C(=O)C(=Cc2ccc(F)cc2)SC1=S |
CC1(NS(=O)(=O)c2ccc(C3(C(=O)[O-])CC3)cc2)CCC1 |
COC(=O)C1COC(C(CSCc2ccccc2)NC(=O)OC(C)(C)C)=N1 |
C=CC(=O)C1=C(C=NCc2ccccc2)C([NH2+]C)C=CN1 |
Cc1ccc(C(=O)Nc2cc(F)ccc2C)cc1NC(=O)C[NH+]1CCC(C(=O)NCC(=O)Nc2cc(Cl)ccc2C(=O)Nc2ccccc2)CC1 |
CC=CC[NH+](CCBr)CCCC |
CCCc1nnc(NC(=O)CNC(=O)c2ccc(OC(C)C)cc2)s1 |
OCC(O)C1OC(c2cccc(Cl)c2)OC(CO)C1O |
COc1cccc(NC(=O)C2CCN(C(=O)C3CC(c4ccccn4)NN3)CC2)c1 |
CCC(CC)C(CNC(NCC1CCC[NH+]1CCOC)=[NH+]C)[NH+]1CCOCC1 |
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O... |
O=NN(CCCl)C(=O)N1CC[NH+](CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CC1 |
O=C(COc1ccc(N2CCCC2=O)cc1)NC(c1ccccc1)c1ccco1 |
CN(C)c1ccc(C(=O)NCCn2cnc(c3ccccc3)cc2=O)cc1 |
C[NH2+]CCc1nccc(c2cc(Br)ccc2OC)n1 |
N#Cc1cc(c2ccnc3cc(c4ccc(C(O)[NH+]5CCC(O)CC5)cc4F)oc32)ccc1OC1CCOCC1 |
CCC(C=O)CC(=O)Cn1c(O)ccc1O |
O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccc[nH]c1=O |
CN1C(=O)C(=Cc2nc3ncccc3o2)c2ccccc21 |
CCOC(=O)c1cc2nc(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)n(C)c2cc1N1CCC(C(F)(F)F)CC1 |
CC(N)(C#N)n1ncc2cc([N+](=O)[O-])ccc21 |
CN(C)c1ccc(OC2CCCN(S(=O)(=O)c3ccc(OCC(N)=O)cc3)C2)nn1 |
CCn1nc(C)c2nc(C(C)Cl)n(CCCS(C)=O)c21 |
CCn1cc(NC(=O)Cn2nc(C)cc2C(F)(F)F)c(C(N)=O)n1 |
CCc1cc(NC(=O)C2COCC[NH2+]2)ccc1OC |
COC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1 |
Cc1cc(C(=O)NC2CC[NH+](C3CC3)CC2)sc1Br |
O=c1ccc(C=Cc2n[nH]c3ccccc23)c[nH]1 |
C[NH+]=C(N)CCn1c2cc(Br)ccc2c2ccc(Br)cc21 |
CC=C(C)N(C)C(=O)C(C)(C)CC(OC)C1CCOC(C)(C)C1 |
O=C(Nc1csc(c2ccc(Cl)cc2)c1C(=O)[O-])c1cnc(C(F)(F)F)nc1 |
O=C(Nc1ncn(Cc2c(F)cccc2Cl)n1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1 |
CC1(C(=O)NC2CC[NH+](Cc3ccccc3)C2)CC[NH2+]C1 |
C[NH+]=C(NCCc1c(C)nn(C)c1C)NCc1cccc(C)c1 |
Cc1cc2ccc3c(c2cn1)OC(C(C)C)C3=O |
OC1CCCCC1C[NH2+]C1CCCC1C1CCCC[NH2+]1 |
CCc1cccc(CC)c1NC(=O)CSc1nc(C)c(C)n1C1CCCCC1 |
N#CC(C#N)=C(I)c1ccccc1 |
COc1nc2c(cccc2c2cc(C(=O)[O-])nn2C)o1 |
CC[NH2+]C(c1cnns1)c1c(C)cc(C)cc1OC |
CC(=O)OC1C(OC2CCC34CC35CCC3(C)C(C(C)CCC(O)C(C)(C)O)CCC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)OCC(O)C1O |
CC(C)c1nc(C(=O)[O-])nn1c1ccc(I)cc1Br |
COc1ccc(C(=O)N(C)C)cc1NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2C)CC1 |
O=C(COC(=O)c1ccc2ocnc2c1)Nc1c(F)c(F)cc(F)c1F |
COCCN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1 |
Cc1cc(C(F)(F)F)nn1CC(=O)NCCCOC(C)C |
CN(C)c1cc[nH+]c(NC(=O)c2ccc(Oc3ccnc4[nH]nc(NC5CCN(C(=O)C=CC[NH+](C)C6CC6)C5)c34)cc2)c1 |
NS(=O)(=O)c1nn2c(ncc(c3ccccc3Cl)c2c2ccc(C(F)(F)F)cc2)c1C(=O)[O-] |
COC(=O)NCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1 |
C[NH+]=C(NCCn1ccnc1)NCC1(C(=O)N(C)C)CCCC1 |
O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)COc1cc(Cl)ccc1Cl |
CC[NH+](CC)CCN(C(=O)Cc1ccc2c(c1)OCO2)c1nc2c(C)ccc(C)c2s1 |
COCCCC([NH3+])C(=O)NCC(O)C(=O)OC |
NC(=O)CCNC(=O)Nc1ccc(C(=O)[O-])c(O)c1 |
COc1ccc(CC(=O)NNC(=O)C(C)Oc2ccc(C)c(C)c2)cc1 |
Clc1nc2cc(I)cnc2nc1N1CC[NH+]2CCCC2C1 |
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C1(c2ccc(Cl)cc2Cl)CCOCC1 |
O=C(C=Cc1cccc(OC(F)F)c1OCC1CCC1)Nc1cccnc1Nc1ccc(C(F)(F)F)cc1 |
CCCn1c(SCc2nc3ccccc3c(=O)n2C)nc2cc(Cl)ccc2c1=O |
O=C([O-])c1ccc(Cl)c(NN=Cc2cnc3ccccc3n2)c1 |
CCOC(C)CNC(=O)c1ccc(OC)c(S(N)(=O)=O)c1 |
CCN(Cc1cccc(C)c1)C(=O)c1cnc(Cl)c(Cl)c1 |
CC(C[NH+]1CCCC1)Nc1ccc(C(=O)[O-])c(F)c1F |
O=C(Nc1ccc(C(F)(F)F)cc1)C1CC12CC[NH2+]CC2 |
C#CC(C)OC(=O)CCCC(=O)OC1CCC(C)CC1 |
Cc1cc2c(c(C#N)c1OS(C)(=O)=O)C(C)(C)CC(=O)O2 |
COC(=O)c1ccnc(CCC(=O)OC(C)(C)C)c1 |
[NH3+]CC1OC(c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2ccccc2)C1=O |
O=C(NCc1ccc2nonc2c1)c1ccc(C[NH+]2CCCCC2)cc1 |
CCC1CCC(Cl)C(Cc2ccc([N+](=O)[O-])cc2Br)C1 |
CC(C)(CC(=O)[O-])CC(=O)N1CCN(c2cc(C(F)(F)F)[nH+]c3ccccc23)CC1 |
CC(C)(C)OC(=O)C[NH+](CCN(CC[NH+](CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(CCCC[NH3+])(C(=O)[O-])C(=O)C1CC([NH3+])CC1C(=O)C(CCCC[NH3+])(C(=O)[O-])N(CC[NH+](CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC[NH+](CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C |
Cc1cc(C)c(CC(=O)Cc2c(F)cccc2Cl)c(C)c1 |
CCC=C1C=C(C)CC(C(=O)OCC)(C(=O)OCC)C1 |
CC(CNC(=O)C1[NH2+]CCc2ccccc21)S(C)=O |
CC(Br)CC(C)NC(=O)c1cc(Br)ccc1I |
O=C(c1cnn2c(C(F)(F)F)cc(c3ccccc3)nc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 |
CCC(C)CC(C)Nc1nc(NN)nc(N(C)C)n1 |
C#CCCn1cc(CO)c2ccccc21 |
CNc1ccccc1C(=O)Nc1cccc(Cl)c1F |
O=C(Nc1ccc(F)cc1F)c1ccc(c2noc(C(F)(F)F)n2)cc1 |
COc1ccc(c2csc(NC(=O)CSCC(=O)Nc3cc(C)on3)n2)cc1OC |
CC(OCC1=[NH+]C(c2ccccc2)C(C)(c2ccccc2)N1)C1CC1 |
CCNC(=O)C(C)[NH2+]CC1(SC)CCCCC1 |
Cn1cnnc1SCC([NH2+]C1CC1)(C(N)=O)C1CC1 |
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