smiles stringlengths 7 778 |
|---|
CC1(C)COCC[NH+]1Cc1cccnc1NN |
COc1ccccc1N1CCCC(NC(=O)c2cc(F)c(Cl)cc2Cl)C1 |
O=C(Nc1ccc(c2nnc3n2CCCC3)cc1)C1CC[NH2+]CC1 |
CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2scc(c3cccs3)c2c1=O |
CCOC(=O)[N-]C(=O)c1c(NC(=O)Cc2ccc(Cl)s2)sc2c1CCCC2 |
COc1cccc(OC)c1C(=O)N1CCC2(CC(=O)c3ccccc3O2)C1 |
Cc1ccc(C(=O)NC2CCCCCC2C)cc1N |
O=C(CSc1n[nH]c2c3cc(F)ccc3nc-2n1)Nc1ccc(Br)cc1 |
O=c1oc2ccccc2cc1C1[NH2+]Cc2ccccc21 |
O=C(Cc1ccccc1Cl)C1COc2ccccc2O1 |
Cc1ccc(CN(C=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)cc1 |
CN(C(=O)CN1CCCc2c(N)cccc21)c1ccc([N+](=O)[O-])cc1 |
CC1(C)CCN(S(=O)(=O)c2cncc(Br)c2)C1 |
Cc1cc2ncn(Cc3ccc(C(=O)[O-])s3)c2cc1C |
C=C(C)Cn1c(C2CCCO2)c(C(=O)[O-])sc1=O |
C#CC(CCCOC1CCCCO1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
CCOc1cccc(NS(=O)(=O)c2c[nH+]c(CC)[nH]2)c1 |
C=CCCC(=O)Nc1ccc(CS(N)(=O)=O)cc1 |
N#Cc1ccc(C[NH+]2CCCCC2CO)o1 |
CCCCCCCCCCCCCCC(C)Oc1c2ncnc(SCC(=O)OCC)c2nn1C |
N#Cc1ccc(N2CC[NH+]3CC(CO)CC3C2)cc1 |
COc1cccc(OCC(F)F)c1C(C)=O |
[C-]#[N+]c1cc(=O)n(c2ccn(C(C)(C)C(C)(C)n3ccc(n4[nH]c(C#N)cc4=O)n3)n2)[nH]1 |
O=C(NCCc1cncnc1)c1cc(c2ccccc2)on1 |
CCS(=O)(=O)CC(C)Nc1cnc(Br)c(C)c1 |
CN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CN(C(=O)Cn2cc(C(F)(F)F)cn2)CCO1 |
Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)Cc2coc3cc(C)c(C)cc23)cc1 |
CC[NH+](CCCNC(=O)C1(Cc2cccc(c3cccc(F)c3)c2)CCOCC1)Cc1ccccc1 |
CC1(CO)CCN(C(=O)NCC2CCCN2S(C)(=O)=O)CC1 |
Cc1[nH]c(CCC(=O)[O-])nc1C1CCOCC1 |
Cc1cc(SCC(=O)Nc2ccc(C)c(C)c2)nc(C)n1 |
CCC[NH2+]Cc1ccc(C[NH+](C)CC)nc1 |
CCc1nn(C)c(CC2(C(C)[NH3+])CC2)c1Br |
Cc1nn(c2ccccc2)c(C)c1C[NH+](C)CC(=O)NCC1CCCO1 |
CC(F)C([NH3+])(C(=O)[O-])c1ccc(O)cc1 |
CCCCCCCCCCCCCCCCC([NH3+])(CN)CCCCCCCCCCCCCCCC |
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
CC(C)NC(=O)N(C)CC1CC[NH+](C)C1 |
Cc1ccc(c2csc3ncnc(Nc4cccc(Cl)c4Cl)c32)cc1 |
Fc1ccc(Br)c(CNc2ccc(Cl)nc2)c1 |
CCCCCCCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(OC)cc2)C1=O |
Cc1ccc2c(c1)C(=O)C(Cc1ccccc1C)C2 |
CC=CCC(C)C(O)C(C(=O)NC(CC)C(=O)N(C)CC(=O)NC(CC(C)C)C(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)[O-])C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)[NH3+] |
CCOC(=O)CC(c1ccc(OC)cc1OC)c1oc(CO)cc(=O)c1[O-] |
CCOC(=O)CCc1ncc(B(O)O)cn1 |
CN(CCCC(=O)Nc1ccccc1C#N)c1ccccc1 |
Nc1c(Cl)cc(C(=O)NC2CCSC2)cc1Cl |
CCOC(=O)c1cc(CC)sc1NC(=O)c1ccccc1C |
CCOP(=O)(C=C(O)CC)OCC |
[NH3+]C1CCN(C(=O)CCSCc2ccccc2)CC1O |
CCC(=O)NCCN1CCNC1=O |
Cc1nc2ccccc2n(Cc2nnc(c3cccc([N+](=O)[O-])c3)o2)c1=O |
CCOc1ccc(C(=O)N2CCC(NC(=O)c3cc4ccc(F)cc4nc3C)CC2)cc1 |
Cc1ccc(c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)no2)cc1 |
CC1(C)c2ccccc2-c2ccc(N(c3ccc(C4=CC5=C(CC4)N(c4ccccc4)C4CCC=CC54)cc3)c3ccccn3)cc21 |
Cc1ccc(SCC(=O)Cc2ccn(C(C)C)n2)cc1 |
CCCCCOc1cccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccc2)c1 |
CCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(c3ccc4c(c3)CN(S(=O)(=O)c3ccc(C)cc3)C4)ccc2c1=O |
Nc1ccc(SCC(=O)NC(=O)NC2CCCC2)c(F)c1 |
CC(Sc1nc(C[NH+]2CCOCC2)nc2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1 |
Cc1ccccc1N(C)C(=O)Br |
COc1ccc(C[NH+]=C(NCc2nnc(C)n2C)NCC2Cc3ccccc3O2)cc1 |
CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O |
CCC(CC1CC1)[NH2+]Cc1ccc(c2ccccc2)cc1 |
CCC(=O)N1CC([NH3+])CC1COc1ccc(C(=O)[O-])cc1 |
COc1ccccc1CNC(=O)CCc1sc(C)nc1C |
Cc1ccc(NC(=O)c2cccc(NC(=O)C(C)[NH+]3CCC(C(=O)NC(C)C(=O)Nc4c(C)cccc4C(=O)Nc4ccc(C)cc4F)CC3)c2C)c(F)c1 |
CCn1c(c2cnc(C)nc2)nc2c(NC3CCN(c4nccc5sccc45)C3)ncnc21 |
CC(C)(C)OC(=O)c1ccc2c(c1)NC(=O)CS2 |
CC(C)N(CC1CC1)C(=O)c1cccc(Br)c1 |
Cc1ccc(n2c(SCC(=O)Nc3cc4c(cc3Cl)OCO4)nnc2c2ccncc2)cc1 |
COc1cncc(OC2CCN(C(=O)[O-])C2)c1 |
Cc1ccc(Oc2nnc(c3ccc(F)cc3)c3ccccc23)cc1C |
COc1cc2nccc(Oc3cccc(NC(=O)Nc4ccc(N5CCC(NC(=O)C6CCN(C(C)=O)CC6)CC5)c(C(F)(F)F)c4)c3)c2cc1OC |
CCC(C)NC(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(C(=O)NCC(C)C)cc3C)C(C)C)CC2)ccc1Cl |
Cc1nnc2n1-c1ccccc1N(CCC[NH+]1CCC(=C(c3ccccc3)c3ccc(N(C)C)cc3)CC1)C2 |
CCCCC(=O)NCCCCC(OC=O)[NH+]1CCCN2CCN(CCC[NH+](CP(=O)([O-])[O-])CC2)CC1 |
CNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cccc(NC(=O)C(C)C)c3)CC2)c1 |
CCCn1cc(NC2CCCc3occc32)ccc1=O |
CCCOc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1 |
COc1ccc(NC(C)C(=O)N2CCc3sccc3C2)cc1Cl |
c1ccc2c(NCC3CCOCO3)cccc2c1 |
CN(Cc1cn(c2ccccc2)nc1c1ccccc1)C(=O)CNC(=O)CC1CCCCC1 |
O=C(NCC1(c2cccc(Cl)c2)CCOCC1)C1COCC[NH2+]1 |
CN(c1ccoc1)C(CC(=O)[O-])C(=O)[O-] |
O=C(Cc1cc(F)ccc1Cl)C1Cc2ccccc2C[NH2+]1 |
Cc1ccc(C=NNc2cc(c3ccccc3N)nc(C)n2)cc1 |
Cc1ccc(NC(=O)C[NH+]2CCCOCC2)cc1N |
O=[N+]([O-])c1ccccc1CSc1nnc(c2c[nH]c3ccccc32)n1C1CC1 |
Cn1nnc(NC(=O)c2cscn2)n1 |
Fc1ccccc1Cc1nc2ccc(Br)cc2[nH]1 |
COc1ccc(N)cc1C[NH+](C)CCCSC |
CC[NH+](CC(O)Cn1cc(N)cn1)C1CC1 |
CC(C)n1c(=O)n(C(=O)NCC[NH+]2CCN(C)CC2)c2cc(Cl)ccc21 |
CC(=O)Nc1ccc(F)c(NC(=O)CCC(=O)c2cccs2)c1 |
Cc1c(C#N)n(C2OC(COP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]c1=O |
CCOC(=O)c1[nH]n(c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(C(=O)OC)cc1 |
O=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1ccc(F)cc1 |
CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CC[NH2+]CC3)c(Cl)cc2[N+](=O)[O-])cc1 |
CNc1nnc(Sc2cnccn2)s1 |
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