smiles
stringlengths 7
778
|
|---|
COc1ccc(c2noc(CSc3nnc(c4ccncc4)n3c3ccccc3)n2)cc1 |
CCN(CC(=O)NC)C(=O)c1ccc([S-])cc1 |
C=CCCCCCC(NN)c1sccc1OC |
CNc1cc(c2cc(C)c(OC)cc2C)nc(N)n1 |
Cc1cc(c2nc(Nn3cccn3)c3ccccc3n2)ccc1F |
Cc1ccnc(N)c1C1(O)CCCc2ccccc21 |
C=CCNC(=O)N(C)CCOc1ccccc1C |
C[NH+]1CCN(c2ccc(C(=O)Nc3cccc(Cl)c3)nn2)CC1 |
CC(=O)c1ccc(Sc2cc(F)ccc2F)c(F)c1 |
COC(=O)C(C)c1ccc(C)c(F)c1F |
C=CCOc1ccc(C[NH2+]Cc2cccs2)cc1OCC |
CCC(C)(C(Cc1ccc(O)cc1)[NH2+]C)N(C)C |
COC1OC(C(=O)[O-])C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 |
O=C(OCc1ccccc1Cl)OCc1ccccc1Cl |
CCN1Cc2[nH+]c3c(ccc(F)c3c3ccc(OC)cc3F)c(N)c2C1=O |
COCc1cc(NC2CC[NH+](Cc3ccccc3C)CC2)nc(C(C)(C)C)n1 |
[NH3+]C1(C(=O)Nc2ccc(OC3CCCC3)cc2)CC1 |
CC1CCc2cc(Br)cc3c(=O)c(C(=O)[O-])cn1c23 |
CCCCNC(=O)c1ccc(NCC(=O)Nc2cccc(OCC)c2)cc1 |
O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1nnc(c2ccsc2)s1 |
CCc1cc2sccc2c(Br)c1CO |
CC(C)(C)Oc1ccc(Nc2ccncc2)cc1 |
CC(C)(C)OC(=O)NC1CCN(C(=O)C(c2cccc(Cl)c2)C(C)(C)O)CC1 |
Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)C3CCC(=O)N3)CC2)c2ccccc21 |
COc1c(Cl)cc2c(c1c1cnoc1N)OCCCO2 |
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CCC(N)=O)C(N)=O |
CC[NH+](CC)CCNC(=O)CC([NH3+])C(=O)[O-] |
COc1ccc2oc(C(O)C(C)(C)C)c(CC(=O)C(C)(C)C)c2c1 |
Cc1cnn(CCNC(=O)CC([NH3+])c2ccccc2)c1 |
O=C([O-])C(COCC(F)(F)F)Cc1ccccc1 |
CC(O)C[NH+](C)CC1CC(C)CCC1O |
COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(Oc4nccc5ccccc45)cc3c12 |
N#Cc1ccnc(C=Cc2cnc3ccsc3c2)n1 |
CC(C)COCCC[NH2+]CCc1cccnc1 |
Cc1cc2nnc(SCC(=O)NC(C)c3cccc(Cl)c3)n2c2ccccc12 |
CCN(C(=O)C[NH+](Cc1cnn(C)c1)C(C)C)c1cccc2ccccc12 |
CCC1(C(=O)[O-])CCCN(C(=O)Cn2c(C)csc2=O)C1 |
CCOC(=O)C([NH3+])C(=O)N1C(=O)c2cccc(N)c2C1=O |
COC(=O)CCCCCCN1C(=O)CCCC1=CCC(=O)Cc1ccccc1 |
Cc1ccc(Br)cc1C(=O)NC1CCC(C)CC1C |
Cc1ccc(n2c(SCC(=O)N3CCCCC3)nc(=O)c(Cc3ccccc3)c2[O-])cc1 |
CCn1c2ccccc2c2cc(NC(=O)C(O)(c3ccccc3)c3ccccc3)ccc21 |
CC(C)C1[NH2+]C(C)N(CC2COCCO2)C1=O |
CCOP(=O)(Cc1ccc(c2nc3ccc(Cl)cc3s2)cc1)OCC |
O=C(C(=O)N1CCN(C(=O)C2CCCC2)CC1)c1c[nH]c2c1c(F)cnc2n1ccnn1 |
CC[NH+](CC)CC1=NCCO1 |
CC(C)(C)OC(=O)N1C(=O)C(CO)(Cc2ccc(Cl)cc2)c2ccccc21 |
COc1cc(C#N)ccc1Oc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 |
CCCc1[nH]c(CSc2cccc(Cl)c2)nc(=S)c1Br |
CCOC(=O)CCn1nc(C(=O)C(C)C)c2ccccc21 |
N#Cc1cnc(NCc2ccc(c3ccn[nH]3)cc2)cn1 |
CCC(=O)OCC(=O)c1cc(C)n(c2ccc(C(=O)OC)cc2)c1C |
CCC[NH+](C)Cc1ccsc1C(=O)[O-] |
c1ccc(NC(=[NH+]c2ccccc2)SCCNc2nc3ccccc3[nH]2)cc1 |
CCCCc1noc(C(C)Sc2nc(N)c3c(C)c(C)sc3n2)n1 |
COc1cc2c(c(OC)c1OC)C(=O)C(=O)N2CC(C)C |
Cn1nncc1C(=O)C[NH2+]C(C)(C)C |
O=C(C1C2CCCCC21)N1CCC[NH+](CCO)CC1 |
CN(C)c1csc2ccccc12 |
CC(C)CC(C[NH3+])Nc1cc(F)cc(C#N)c1 |
N#Cc1ccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1 |
CC(O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C([NH3+])CS)C(C)O)C(=O)[O-] |
CC(O)c1ccc(N2CC[NH+](C)C(C)C2)nc1 |
Fc1cc(Oc2cc(C(F)(F)F)cc(Cl)n2)ccc1Br |
CC(C)SSNC(=O)[O-] |
COc1cc(C[NH+]2CCC(C)C2CO)ccc1C[NH3+] |
CNc1cncc(N2CCCC(C)CC2)c1 |
Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2C(CC(C)C)[NH2+]C3(c4ccccc4-n4c3nc3ccccc3c4=O)C2C1=O |
CC[NH2+]C1CCC([NH+](C)CC2C[NH+](C)CCO2)CC1 |
CCCCN(CC(C)C(=O)OC)C(=O)COc1ccc(Cl)cc1Cl |
CC(C)C(=O)N1CCN(C(=O)C(C)C([NH3+])c2ccccc2)CC1 |
CCCNc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)nc1 |
CO[Si](CCC(C)C)(OC)C1CCCCCC1 |
O=C([O-])CCc1nnc(c2ccc(F)c(Cl)c2)o1 |
COCCC(=O)C(C#N)c1cccc(Cl)c1F |
COP(=O)(Cl)OCl |
Cc1noc(C)c1C[NH+]1CCN(C(=O)c2cc(C(C)C)[nH]n2)CC1 |
CCCNC(=O)c1ccccc1NC(=O)C[NH+]1CCC(C(=O)NC(C(=O)Nc2ccccc2C(=O)Nc2cc(F)ccc2C)C(C)C)CC1 |
COc1ccc(CC(CC(=O)[O-])[NH2+]CCO)cc1OC |
CCOC(=O)C=Cc1cn(Cc2ccc(OCc3ccccc3)cc2)nc1c1ccccc1 |
CC1(O)CCC[NH+](CCC(=O)Nc2cccc(F)c2)C1 |
CCCc1cccc(CCC)c1N1C(=O)C=CC1=O |
COCCC([NH3+])CC(O)c1ccc(Cl)c(Cl)c1 |
CC(=O)NCc1ccc(C(=O)CSc2n[nH]c(c3ccccc3)n2)cc1 |
CCc1nnc(Nc2ccc3ncc(C(C=NC)=C[NH3+])cc3n2)s1 |
C=C(C(=O)OC)C(CC(C)C)c1ccc2c(cnn2c2ccc(F)cc2)c1 |
Cc1cccc(N2CC(c3nc4ccccc4n3Cc3ccc(Cl)c(Cl)c3)CC2=O)c1C |
CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)C=Cc1ccccc1)C2c1ccc(OCc2ccccc2)cc1F |
CCC(CCC(=O)[O-])CC(C)C |
O=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(NCc3ccc4c(c3)OCO4)nc21 |
CC(=O)N(CCC[NH3+])CC(=O)N(CC(=O)N(CCC[NH3+])CC(=O)N(CC(=O)N(CCC[NH3+])CC(=O)N(CCC[NH3+])CC(N)=O)Cc1ccccc1)Cc1ccccc1 |
COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C[NH2+]C(C(=O)OC3CC4CCC(C3)[NH+]4C)c3ccccc3)sc2C(=O)[O-])cc1OC |
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)[O-])c(Cn3c(Cl)nc(Cl)c3Cl)sc21 |
N=c1c(c2ccc(N)cc2)c1c1c(=N)c1c1ccc(N)cc1 |
CCCCCC(O)C=CC1C(O)CC2CC(=CCCCC(=O)Nc3ccccn3)CC21 |
Nc1c(C(=O)N2CC3C[NH+](CCC(NC(=O)C4CCOC4)c4ccccc4)CC3C2)cnn1c1ccccc1 |
COc1c(C(=O)[O-])n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 |
Cn1nc(C(C)(C)C)c2ccccc21 |
COc1ccc(C[NH2+]CCOc2ccccc2)cc1C#N |
CC1(C)CC(=O)N(CCC[NH3+])C1=O |