smiles
stringlengths 3
3.54k
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CCn1ccnc1C(=O)NC(C)(C)C |
Cc1cc(C(C)(C)C)nc(=S)[nH]1 |
CCCN(CC[NH3+])Cc1c(F)cccc1Cl |
C=CCSc1ncccc1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 |
CCOCCCNC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3 |
Cc1c[nH+]c(C2CN(C(=O)C3=Cc4ccccc4OC3)CCO2)[nH]1 |
COc1ccccc1C(=O)NCC1(c2ccccc2)CCN(S(=O)(=O)NC2CCCCC2O)CC1 |
COc1cccc(-c2nnc(SCC(=O)N(C)Cc3ccco3)n2C)c1 |
CCCC([NH3+])c1cn(CCOc2ccccc2C)nn1 |
Cc1ccc2c(cnn2C(=O)OCc2ccccc2)c1 |
C=Cc1csc(-c2ccc(C(C)C)s2)c1C=C |
CCC[NH2+]C(=CS)c1ccc(OC(F)(F)F)cc1 |
CCO[Si](OCC)(OCC)OC(C)(C)[Si](OCC)(OCC)OC(CC)[Si](OCC)(OCC)OCC |
CC(C)CCNc1cccc(CCO)c1 |
O=C([O-])C1C(c2ccc[nH]c2=O)c2c(cc(F)c3ccoc23)N1Cc1cc2[nH]c(Cl)nc2cc1Cl |
CC[NH+](CCC(=O)OC)CC(C)C |
C=C(C=C(C=C1C[NH+]=C(C[NH3+])N1)C(F)(F)F)C(F)(F)F |
Cc1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(N=Nc4c(Nc5ccccc5)ccc5c(O)c(N=Nc6ccc7c(O)c(N=Nc8ccccc8S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc7c6)c(S(=O)(=O)[O-])cc45)ccc3c2O)c(OCCCS(=O)(=O)[O-])cc1N=Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12 |
O=Cc1cc(-c2cncc(Cl)n2)ccn1 |
COCCNC(=O)c1ccc(Nc2cccc3cccnc23)nc1 |
CCOCCCC([NH2+]C)c1ccc(OC)c(OC)c1 |
COc1cccc(OC)c1C(=O)P(=S)(c1ccccc1)c1ccccc1 |
CCC(C)(C)NC(=O)c1ccc(Br)c(C)c1 |
CCC1CN(C(C[NH3+])c2cccc(Cl)c2)CCS1 |
CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccccc1Oc1ccccc1 |
Cc1c(C(=O)Nc2ccnn2C(C)C2CC2)cnn1-c1ccccc1F |
NC(=O)CCn1c(SCc2cccnc2)nnc1-c1cccs1 |
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(OC)nc3)CC2)cc1 |
CC(NS(C)(=O)=O)c1cccc(C[NH+]2CCCC(c3ccc(F)c(F)c3)C2)c1 |
CC[NH2+]C(CSc1ccc(Cl)cc1)C1CC(C)CC(C)C1 |
COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2ccccc12 |
COc1cccc(-c2ccc3cc(C(=O)NCCc4ccncc4)c(-c4cocn4)n3c2)c1 |
CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 |
CC(=O)c1sc(NS(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)nc1C |
COc1cc(C(=O)N2CC[NH2+]CC2c2cccc(Cl)c2)ccc1[N+](=O)[O-] |
Cc1ccsc1C1C(c2ccc(Cl)c(Cl)c2)=C(O)C(=O)N1c1cccc(C(F)(F)F)c1 |
CCOC(=O)C(COC)(Nc1ccc(F)cc1)C1CC1 |
NC(=O)c1ccc(SCCO)nn1 |
CCOC(CNc1cc(-c2ccco2)ncn1)OCC |
CC(=O)c1ccc(N(CC(C)C)CC(C)C)cc1 |
Cc1ccc(C(C)N2CC([NH3+])C2)cc1[N+](=O)[O-] |
CCCC1CCC(C#N)C(S(=O)(=O)c2ccccc2Br)C1 |
CCc1ccc(C=C2SC(=O)N(CCC3CC4C=CC3C4)C2=O)cc1 |
Cc1nc2cccc(F)c2n1C(C)(C)CO |
CSCCC(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)[O-] |
CN(CC(=O)N1CCCC1CC1CCCCC1)C(=O)OC(C)(C)C |
O=C([O-])c1ccnc(-n2ncc(CCO)c2OCc2ccc(F)cc2)c1 |
CCSc1ccc(C([NH3+])CC2CCCC2)cc1 |
O=C([O-])N(CCOCCO)CC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1 |
COc1ccc(Br)c(CCON)c1 |
CCSC1CCCC1Nc1c(Br)cncc1[N+](=O)[O-] |
CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)COc1ccc(Cl)cc1C |
O=C1CCc2cc(C(=O)c3cc(Cl)ccc3Br)ccc2N1 |
CC(=O)Nc1cccc(-c2ccc3c(c2)c2c(=O)[nH]ccc2c2nc(-c4c(F)cccc4Cl)[nH]c32)c1 |
CC(C)(C)c1nnc2sc(SCC(=O)N3CCCCC3)nn2c1=O |
Cc1csc(CNc2cc([N+](=O)[O-])ccc2C)n1 |
CCCn1ncc(-c2ccc(C[NH2+]C(C)C)cc2Cl)c1C |
CNc1nc(C)nc(Nc2ccc(OC(F)F)cc2)c1C |
O=C(C1CC(=O)N(c2ccc(Br)cc2)C1)N1CCCC(c2nnc3ccccn23)C1 |
FC(F)(F)c1cc(Cl)nc(NCCCCn2ccnc2)c1 |
CC1CC(C=O)(c2ccc3ccccc3c2)N(Cc2ccccc2)O1 |
CCC(=O)Nc1cccc(NC(COC)C2CC2)c1C |
Clc1cccc(Cl)c1Nc1cnnc(NCc2ccccn2)n1 |
COc1ccnc(CNc2c(Cl)cc(F)cc2Br)c1OC |
CC(C)C([NH3+])C(=O)NCC(=O)NC1(CO)CCCC1 |
CC(C)c1[nH]ncc1C(=O)NC1CCN(C(=O)CCc2ccccc2)C1 |
CC(C)C1CCC(=O)N(CC2(CBr)CCC2)CC1 |
Cn1c(=O)cc(C(=O)Nc2ccc(N3CCOCC3)nc2)c2ccccc21 |
Cc1c(F)cc(CCl)cc1S(=O)(=O)N1CC(C)C(C)C1 |
CC1C[NH+](CCCCBr)CC1C |
CC([NH3+])(Cc1ccc2c(c1)C(=O)CCCS2)C(=O)[O-] |
Cc1ccc(C([NH3+])C(C)N2CCC(C(C)C)C2)cc1 |
Fc1ccc(Nc2ncc(Br)c(-n3ccnc3)n2)cc1Cl |
CNc1ncccc1S(=O)(=O)Nc1nncs1 |
CSCC(CSC)CSC |
COc1ccccc1C(=O)C(OC)c1ccccc1OC |
COc1ccc(C)cc1-n1c(SC(C)c2nc(C(C)C)no2)nc2cc(Cl)ccc2c1=O |
O=C(NC(Cc1ccccc1)C(=O)N1CCCC(C(=O)Nc2ccccc2)C1)c1cccs1 |
CN1CCCC([NH+]2CCN(C(=O)CCCc3nc(-c4ccc(Cl)cc4)no3)CC2)C1 |
CC(C)OC(C[NH2+]C1CC1)c1ccccc1Br |
CC1Nc2c(cccc2C(F)(F)F)NC1=O |
Cc1cc(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)n1-c1ccccn1 |
CC=COC1C(OCc2ccccc2)C(OCc2ccccc2)C(OP(=O)(OCCC#N)OCCC#N)C(OP(=O)(OCCC#N)OCCC#N)C1OCc1ccccc1 |
Cc1cc(F)ccc1COc1cccc2c1NCCC2 |
O=[N+]([O-])c1cc(NCc2ccc(Cl)cc2F)c(F)cc1F |
O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12 |
COc1ccc(N2C(=O)C(OC)(OC)C2(C)C(C)=O)cc1 |
COc1nc2cc(C)c(C)cc2nc1C(=O)Nc1c(C)cc(C)cc1C |
Cc1cccc(-c2c(-c3ccc4nnn(C)c4n3)nc3scnn23)n1 |
COc1ccsc1-c1nnnn1CC(C)(C)C(=O)[O-] |
[NH3+]CCCCC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-] |
Cc1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)C(NC(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)Nc5ccc(F)cc5)ccc4C)CC3)C(C)C)c2)cc1 |
CCOc1cc(C(CS(C)=O)N(C)C(=O)c2cccc(NC(C)=O)c2C=O)ccc1OC |
CCc1nn(C)cc1CNc1c(Cl)cccc1C#N |
O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)c3ccc4cccnc4n3)(C1)C2 |
O=C(NCCn1cnc(C2CCCC2)cc1=O)NCc1ccc(F)cc1 |
CN1CC([NH3+])CC1c1nc(C2CCOCC2)n[nH]1 |
O=C(c1cc(F)ccc1-n1cnnn1)N1CCN(c2cccc(Cl)c2)CC1 |
CCC(C)(C)C(=O)N1CCCCC1C#N |
CC(=O)N1CC[NH+](C2CCC(N(C)C(=O)COc3cccc4c3OC(C)(C)C4)C2O)CC1 |