smiles stringlengths 7 778 |
|---|
COc1cccc2c(N3CC[NH+](CC4CCCCN4C)CC3)cc(C)[nH+]c12 |
COc1cccc(N2CC(C(=O)NCCn3nc(n4nc(C)cc4C)ccc3=O)CC2=O)c1 |
Cc1ccc(C(=O)NCCOCC(N)=O)c(O)c1 |
CC(=NF)C(C)(Br)N(F)F |
COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)CN(C)C(=O)c1ccco1 |
Cc1ccc(NC(=O)c2ccc(NC(=O)C(C)NC(=O)C3CC[NH+](CC(=O)Nc4cc(C(N)=O)ccc4Cl)CC3)c(C)c2)cc1F |
Cc1ccccc1COc1ccc(CCC#N)cc1 |
Cc1ccccc1SCCN1C(=O)c2ccccc2C1n1nnc2ccccc21 |
CCC1(CC)CC[NH+](Cc2ccc(C(=O)[O-])cn2)CC1 |
COc1cccc(C[NH2+]C2CCc3c(c(C(=O)NCc4ccncc4)nn3C)C2)c1 |
Cc1cc(COC(=O)c2cccc(C)c2[N+](=O)[O-])no1 |
CC(=O)N1CCN(C(=O)c2nn(c3ccc(C)c(F)c3)c(=O)n(Cc3cccc(Cl)c3)c2=O)CC1 |
COc1c(Cl)cc(C(=O)NCCc2cc(F)cc3c2OCOC3)cc1Cl |
CCCS(=O)(=O)N(C)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]CCc2ccccc2)c1 |
Cc1ccc(C(=O)Nc2cc(F)ccc2C)o1 |
NC(=O)N1CCC[NH+](Cc2cnnn2Cc2ccccc2)CC1 |
CCn1cc(C=C(C)C=O)cn1 |
Cc1cc(Nc2ncnc(N)c2Cl)c(=O)n2c1C(=O)NC21CC[NH2+]CC1 |
CNc1cc(c2ccccc2C)ncn1 |
Nc1ccc(c2nc(Cc3ccccc3F)no2)cc1 |
COc1cc(C=NNC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 |
CN(C)C=[NH+]c1ccc(C=Cc2ccc([N+](=O)[O-])o2)nn1 |
COC(=O)c1ccccc1NC(=O)COc1c(=O)c2cc(Cl)c(C)cc2oc1c1ccccc1Cl |
CCC[NH2+]Cc1ccc(Cl)cc1Oc1ccc(Cl)c(Cl)c1 |
CCCN1c2ccc(C=Nc3ccc(C)cc3Br)cc2C(C)=CC1(C)C |
CC1CC(C)(C)CC(CO)([NH2+]Cc2nccc(N)n2)C1 |
O=C([O-])CCC[NH+](CCCC(=O)[O-])C(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-] |
O=[N+]([O-])c1c(C(F)(F)F)cnc(C(F)F)c1CO |
Cc1ccc(C(NC(=O)CCNC(=O)c2ccccc2Cl)c2ccccc2)cc1 |
O=C(Nc1ccccc1I)Nc1ccc(F)cc1C(=O)[O-] |
CC(C)c1nnc(C(C)Cc2cccc3c(C(C)C)n(c4ccccc4)c(C(C)C)c23)n1c1ccccc1 |
COc1ccc(CC(=O)OCC(=O)NCCOc2ccccc2)cc1F |
COc1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1Cl |
CSc1ccc(c2ccc3cc(C(=O)NC4(C)CCCCC4)oc3c2)cc1 |
Cc1ccc(NC(=O)CSc2nccc(c3ccc(OC(F)F)cc3)n2)cc1 |
Nc1ccc(CCc2nc(N3CCCCC3)no2)cc1 |
COC(=O)CCc1ccc2ccc(Cl)c(Cl)c2n1 |
COC(=O)C1C(C(=O)OC)C2(N(C)C(=O)c3ccccc3)C=CC1(c1ccccc1)C(C(=O)OC)C2C(=O)OC |
CCCCS(=O)(=O)N1CCCC(NC(=O)CC2CCCCC2)C1 |
CCn1cc(Br)c(CNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)cc2)n1 |
Cc1nnc(C)c2cc(c3noc(C4CCN(C(=O)CNC(=O)c5ccccc5)CC4)n3)ccc12 |
C#CCCCCNC(=O)c1scc(C)c1Cl |
c1cc[n+]2c(c1)-n1cccc1C2 |
O=C(Nc1cccs1)N1CC(Oc2ncccc2Br)C1 |
C=COCCCNC(C)CS(=O)(=O)CC |
Cc1c(N2CCCC2C(=O)OC(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1 |
CC1([NH+]2CCN(OC(=O)c3ccccc3)CC2)CC2C[NH2+]CC23C1CCN3SCCSS |
Cc1cccc(S(=O)(=O)Nc2cc(N)c(F)cc2F)c1 |
CCC1CC(C)C=C2CC21C |
Cc1cc(C)nc(OC2CCN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)n1 |
COc1ccccc1C[NH+]1CCCC(CN(CC[NH+](C)C)C(=O)CCC(=O)N(C)C)C1 |
Cc1ccc(c2nnc(NC(=O)C(C)N(c3cccc(Cl)c3)S(C)(=O)=O)s2)cc1 |
O=c1ccn2[nH]c(Cc3ccccc3F)nc2c1 |
CCOC(=O)c1ccsc1NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O |
CCCC[Sn](CCCC)(CCCC)C1(S(=O)(=O)c2ccc(C)cc2)CC(C)CC(C)O1 |
CC(C)[NH+]=C(N)Nc1ccc2c(c1)Cc1ccccc1-2 |
CCc1nc(c2ccccc2F)ncc1N |
CCNC(NCCCOc1cccc(OC)c1)=[NH+]CC(=O)NC(C)(C)C |
O=C(NC1CCc2nnnn2CC1)NC1CC[NH+]2CCCCC12 |
CC(=O)N1C(=O)CC(S(=O)(=O)[O-])C1=O |
CCCN1CCCc2cc(CCNC(=O)NCc3ccc(Cl)cc3)ccc21 |
CC(C(=O)[O-])c1ccc(N2Cc3ccc(OC(F)F)cc3C2=O)cc1 |
CCC(CO)(CO)COCC1(CC)COCOC1 |
C#CCOc1cc(CBr)ccc1OC(=O)C(C)(C)C |
CC(=O)N1CCN(C(=O)c2cc(Nc3c(C)cc(C)cc3C)ccn2)CC1 |
CCC(C)n1c(=O)c(CCl)ccc1c1cc(C)ccc1C |
Oc1ccc2c(c1)C([NH2+]CC1CC(O)C1)CCC2 |
CCn1nnc2cc(C(=O)Nc3cc(NC(C)=O)ccc3OC)ccc21 |
CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC |
Nc1cccnc1NS(=O)(=O)c1cccc2ncccc12 |
CC[NH2+]CC1CCCN1CCOC(F)(F)F |
CN(Cc1ccc(N)cc1)C(=O)N1CCN(C(=O)CC#CC#CC(O)C(=O)N2CCN(C(=O)N(C)Cc3ccc(N)cc3)CC2)CC1 |
CC[NH2+]C(CC[NH+](C)CC1CCCO1)c1cccc(Br)c1 |
CCCCN(c1nc2ccc(N)cc2s1)C(C)CC |
CCC(C)c1ccc(NC(=O)COc2ccc(Cl)c3ccccc23)cc1 |
COc1nc(NC2CCCCCC2[NH3+])nc(OC)n1 |
CCNc1cccnc1S(=O)(=O)N(CC)CCOC |
Cc1ccc(CC(C)(O)C[NH2+]C2CC2)cc1C |
Cc1c(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)sc2ccccc12 |
CCOc1ccc(C(=O)Nc2ccccc2I)cc1Cl |
Cc1cccc(C(C)C)c1NC(C)CC(C)Nc1c(C(C)C)cccc1C(C)C |
CCCC(CC)[NH2+]Cc1c[nH+]c(C)[nH]1 |
CON(C(=O)c1ccccc1NCc1ccnc(NC(=O)COC(C)=O)c1)C1CCCC1 |
O=C([O-])c1cc(Nc2c(Br)cccc2Br)ncc1[N+](=O)[O-] |
N#CCCN(C(=O)COC(=O)c1cccc(Cl)c1Cl)c1cccc(Cl)c1 |
Brc1cnc(Br)c(Br)n1 |
C=c1ccc(C(=O)NCCCOCC(O)COC)cc1=C1c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21 |
COc1ccc(NC(=S)NN=Cc2cccn2Cc2ccc(C)cc2)cc1 |
CC(CP(C)C)C(C)OP(C)C |
Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])Nc2ccccc2)C(O)C1O |
CCOC(=O)c1ccc(NCCCCCCCCCCCCCCCCC#Cc2ccc(Cl)cc2)cc1 |
CC1c2[nH]c3ccccc3c2CC2CN(C3CCCCC3)C(=O)N21 |
C[NH+]=C(NCCc1nc(c2ccc(Cl)cc2)no1)N1CCC(Oc2ccccc2)CC1 |
CCOC(=O)ON1CCN(C(=O)C(CCC(=O)[O-])NC(=O)c2cc(C)cc(c3ccccc3)n2)CC1 |
COc1ccc(C(CNC(=O)C(C)Oc2cccc(Cl)c2Cl)[NH+]2CCOCC2)cc1 |
COc1ccc(C2CCCN2C(=O)Cc2csc(c3cccc(Br)c3)n2)cc1 |
CCC(=COC(=O)C1C(=O)Nc2ccccc21)Nc1ccc(c2nn[n-]n2)cc1 |
CCOc1ccc(S(=O)(=O)Nc2ccncc2)cc1C[NH3+] |
CCCN(CC)c1cc(C)[nH+]c(Oc2c(C)cc(Cl)cc2C)c1O |
CC(=O)OC(O)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1O |
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