smiles
stringlengths 3
3.54k
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COc1ccc(COc2ccc3c(c2)CCCC3=O)cc1 |
CCC1CC1NC(=O)N(CC(=O)[O-])c1ccc(C)cc1 |
CC[NH+](CC(=O)[O-])C1CC(NC(=O)C(C)Oc2cc(Cl)cc(Cl)c2)C1 |
CC(=O)N1CCc2cc(S(=O)(=O)N3CCNc4ccccc43)ccc21 |
CCCC([NH2+]CC)c1sccc1CC |
CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(C)CCC=C(C)C)C1(C)CC3 |
CC(C)NC(=O)C1(c2cccc(Cl)c2)CCOCC1 |
CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cn3)c3cccc1c23 |
CN(C1CCCC1)S(=O)(=O)CC1CCCCC1(F)F |
CN1C(=O)CCc2cc(C(N)C3CCC[NH2+]3)ccc21 |
CCCNc1nnc(-c2cccc(OC(C)C)c2)s1 |
COc1ccc(C2(C)COC2)cc1Br |
CC(C)(C)CC(=O)NN1C(=O)c2ccccc2C1=O |
N#Cc1cc(=O)c(OC(F)(F)F)c(CBr)[nH]1 |
O=C([O-])c1ccc(=O)n(CC(F)F)c1 |
Fc1ccc2sc(NCc3ccccc3Cl)nc2c1 |
C[NH2+]CCC(=O)OCCN1C=C(C)NN1 |
CCCOc1nc(NN)nc(N2CC(=O)NC(=O)C2C)n1 |
CSc1ccccc1C(=O)N(Cc1ccccc1)c1nc2ccc(C)cc2s1 |
C[NH2+]C(c1cccc2c1OCC2)C1(C)CC1 |
Cc1c(-c2nn(Cc3cc(F)c(F)cc3F)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)[O-] |
COc1ccc(C2C(C(=O)OC(C)C)=C(C)[NH+]=C3SC=C(CC(=O)NC(C)C)N32)c(OC)c1 |
CC[NH2+]Cc1ccccc1NC(=O)CCc1ccc(Cl)s1 |
O=C1CCc2cc(N3CCC(O)(OC(=O)NCc4cc(F)cc(F)c4F)C3=O)ccc2N1 |
CCC(NC(=O)NCc1cccc(C)n1)C(=O)[O-] |
c1ccc(-c2cc(-c3ccc4c(c3)c3cc5c(ccn5-c5ccccc5)cc3n4-c3ccccc3)nc3ccncc23)cc1 |
COc1c(C)c(-c2[nH]c3ccc(C4CC[NH+](CC(C)(C)O)CC4)cc3c2C(C)C)cn(C)c1=O |
COC(=O)C1(C(C)C)CC[NH+](CC2CC2)CC1 |
O=C([O-])c1csc(CNC(=O)N2CCS(=O)(=O)CC2)n1 |
CCCCC(CC)CNc1ccc(Br)cc1C#N |
Cc1cc(C)c(Nc2cnc(C(=O)N3CCC(C)CC3)cn2)c(C)c1 |
CCOC(=O)[N-]C(=O)c1ccsc1NC(=O)c1cc2ccccn2n1 |
CCc1ccc(C(=O)NNC(=O)c2ccc(-c3nnc(-c4ccc(C)cc4)o3)cc2)cc1 |
CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2Cl)C2=C(CCCC2=O)N1 |
O=C(CCl)Oc1ccc(C(=O)Cl)c(OC(=O)CCl)c1 |
CC(C)(C)C1CCC2(C=CC3(CCCCC3)O2)OC1 |
CC(C)CCCc1cnnn1CCI |
CC(OC(=O)c1cn(Cc2ccccc2)nn1)c1nnc(-c2cccs2)o1 |
CCCCc1ccc(C(NC(=O)CCc2c(C)nc3ncnn3c2C)C(C)C)cc1 |
CN(C)S(=O)(=O)N(C)c1ccc(C(C)(C)C)cc1 |
CC[NH+](CC)Cc1cc(N=Nc2cc(OC)c(N=Nc3ccc([N+](=O)[O-])cc3)cc2OC)c2cccnc2c1O |
CC(C)CC(C[NH3+])NC(=O)COc1cccc(C(C)C)c1 |
CCNC(=[NH+]CCc1c[nH]c2ccc(Cl)cc12)N1CCCC(CC(N)=O)C1 |
CC1CC(N(C)C(=O)NC2CCC(=O)N(C)C2=O)CC[NH+]1C |
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)OC(=O)c1cccc(C)c1NC(C)=O |
CCC1(CC)CN(C(=O)NC2CCCN(c3ncccn3)C2)CCS1(=O)=O |
CC=CC(=O)Nc1ccc(CCC)cc1 |
O=C(NN=Cc1cccnc1)C(=O)Nc1ccc2c(c1)OCO2 |
OCc1nc(OC(F)(F)F)cc(C(F)F)c1CBr |
CCCC1CN(c2c(Cl)cccc2Cl)C(CC)C[NH2+]1 |
O=C(Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2)c1ccccc1F |
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)c(F)c1 |
CCCc1cc(CC([NH3+])C(C)C)ncn1 |
S=C(NCCc1ccccc1)NCc1ccc(C[NH+]2CCCCC2)cc1 |
CN(C)c1ccc(C=C(C#N)C(=O)N2CCC2)cc1 |
CC(=O)c1ccccc1Nc1cnn(-c2ccccc2)c1 |
CC(NS(=O)(=O)CCCCC1CC2C(=O)NC(=O)N2C1)c1ccc(F)c(OCC2CC2)c1 |
Nc1cc(Cl)c(Cl)c(C(=O)Nc2ccc(Cl)cc2)c1 |
CCn1ccc2oc(=O)[nH]c2c1=O |
CCC(C)CC(=O)Nc1ccc(C(N)=S)cc1 |
COC(=O)CC(C)NC(=O)C1CC1c1ccc(Br)cc1 |
CCOc1ccccc1C(CC(=O)OC)C(C)(C)[NH3+] |
CCCS(=O)(=O)c1ccccc1N1CCC(Br)C(C)C1 |
CCCCCCCCN1C(=O)C(Cc2ccc(-c3cccc(CN(COC)C(=O)NC)c3)cc2)N(C)C(=O)C1C |
COc1cc(C(=O)NNC(=O)CNc2ccc(C)c(F)c2)cc(OC)c1OC |
CC#CCCCC(O[Si](C)(C)C(C)(C)C)C(C)=O |
Cc1ccc(C(=O)Oc2ccc(C=NNc3nc(-c4ccc(Cl)cc4)cs3)cc2)cc1 |
CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OCC(C)C)cc1 |
CNc1ncc(-c2cccc(C(C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)cn1 |
CC(C)(C)c1cc(F)c(C(C)(C)C)c(C#N)c1 |
C[NH+]1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2NCCN2C(=O)c3ccccc3C2=O)CC1 |
CC1(C)CC(CC(=O)NCC2(COc3ccccc3)CC2)CC(C)(C)[NH2+]1 |
NC(=O)c1ccc(-c2ccc(C3CN(C(=O)C[NH+]4CCOCC4)CCO3)nc2)cc1 |
CNc1nc(NC(C)c2ccc(Br)cc2)nc(OC)n1 |
Cc1csc(=O)n1CC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1 |
c1ccn2cc(CNc3cnn(Cc4nnc5n4CCCC5)c3)[nH+]c2c1 |
Cc1cccc(NC(c2ccc(F)cc2)c2c(NC(=O)c3ccco3)sc(C)c2C)n1 |
O=C(c1csc(-c2cccnc2)n1)N(Cc1ccccc1)Cc1ccccc1 |
CCC([NH3+])CCC(C)CC(C)=O |
CCOC1CCCN1c1ccc(C2OCc3c2cnc(C)c3O)cc1 |
CCc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1 |
O=C([O-])CN(C(=O)C1CCOC1)c1ccc(Cl)cc1 |
CC(C)(C)S(=O)(=O)Nc1ccc(N)c(Cl)c1 |
CCOc1ccc(C2C(C[NH3+])CCC[NH+]2C(C)C)cc1 |
COc1ccc(CN2C(=O)COc3cc(C(C)=O)ccc32)cc1 |
COc1cccc(C2=C(O)C(=O)N(c3ccccc3Cl)C2c2ccc(O)cc2)c1 |
COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1c(C)cc(C)cc1C |
COc1ccc(N)cc1COCc1cccc(Cl)c1 |
CCCC(C)COc1cc(N)ccc1C(=O)OC |
CN1CCSCn2cnc3ncnc1c32 |
COc1ccc(-c2nnc(NC(=O)c3ccccc3Cl)o2)cc1OC |
COc1cccc2c3c([nH]c12)CCN(C(=O)c1cccc(C#N)c1)C3 |
C[NH+](C)CCCNC(=O)c1ccnc(C(=O)N2CCOCC2)c1 |
Cn1ncc(Oc2cccc(C(F)(F)F)c2)c(Nc2cccc(C(=O)NCc3cccnc3)c2)c1=O |
COc1ccc(N(CC(=O)NC(C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl |
CCCCN(CCCl)C(=O)C(CCC)CCC |
NC(CC(F)(F)F)c1cc(Br)cc(F)c1O |
Cc1cc(C)n(CC(CBr)C(C)(C)C)n1 |
Cc1nc2cc(NC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)N(C)C)cc5C)[nH]c4c3)ccc2s1 |
CCC[NH2+]C(CC)C1c2ccccc2Oc2ccccc21 |