smiles stringlengths 7 778 |
|---|
COc1cc(C=C2SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc([N+](=O)[O-])c1[O-] |
CCCOc1ccc(c2nc3c(c(NN)n2)CCC3)cc1 |
Cc1ncc(CS(=O)(=O)Cl)s1 |
COc1c(NC(C)(C)C2CC2)sc(C(=O)NC2CC2)c1N |
COc1ccc(c2c3ccccc3c3cc4ccccc4n3c2c2ccc(OC)cc2)cc1 |
COc1ccccc1CNC(=O)c1cnc(N2CC[NH+](C3CCCCC3)CC2)nc1N |
COc1ccc(C2(C#N)CCC(NC(C)=O)CC2)cc1OC1CCCC1 |
O=C(OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21)c1cc2c(s1)CCC2 |
CC([NH2+]CC1CCC1)c1cc(F)ccc1F |
Cc1ccc(CN(C)C(=O)COC2CC[NH2+]CC2)o1 |
COC(=O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(F)cc3)cc2)cn1 |
CC1OCCC1N(C)C1(C[NH3+])CC2CCC1C2 |
COc1ccccc1NC(=O)NCc1ccccc1C(F)(F)F |
CCC1(C)C2=C(C=O)CCCC2C(C)(C)C1C |
Cc1ncc(C2NC(=O)C(C)[NH2+]2)cn1 |
COc1ccc(Br)c(CC([NH3+])c2ccc(Cl)cc2Cl)c1 |
CON=C(c1cccnc1)C(F)(F)F |
Cn1c(C(=O)N2CC3COCC2C[NH+](C)C3)cc(=O)n(C)c1=O |
CCCB(CCC)N=C(CC)c1ccccc1 |
c1ccc2c(c1)cncc2n1nc(C2CC2)c2ccccc21 |
CC[NH+](CC)CCNC(=O)c1cc2c(Br)cccc2o1 |
COc1ccc(CCCNc2ccc(C(C)C)cc2)cc1N |
CC(C)(C)C(=O)Nc1c(C(=O)C(C)(C)C)ccnc1Cl |
C=C(C)C1=CCB(O)OC1CCC(=Cc1ccccc1O)c1ccccn1 |
O=c1cc(CSc2ccccc2O)nc2ccc(Br)cn12 |
CCCCCCCCCCCCC=CC=O |
CCOC(=O)Cc1cc(Br)cc(C(Br)C(C)=O)c1 |
NC(N)=[NH+]CC(O)c1cccc(O)c1F |
CCC(C)(C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(C)cc1 |
CC1CCCC(C(=O)NCCCCC(F)(F)F)[NH2+]1 |
O=C(CNc1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1 |
C=C(C)C(C)CCC(=C)C(C)CCC(C)=CCCC=C(C)CCC=C(C)CCC(C)C(=C)C |
C=CC(=O)Nc1cc(Nc2nccc(n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C(=O)OC(C)(C)C |
C=C(C)CNS(=O)(=O)c1c(Cl)nc2ccccn12 |
CC(C)(C)OC(=O)N1CCC([NH2+]Cc2ccccn2)CC1 |
O=C(COc1cccc([N+](=O)[O-])c1)C1CCCC1 |
CC(C)(C(=O)Nc1ccc2c(c1)CCC2)C1CCC[NH2+]C1 |
O=S(=O)(On1c(O)cc(CCO)c1O)c1ccc(CO)cc1 |
COC(=O)c1oc(=O)n(C)c1N |
CC(C)C(C)[NH+](C)CCC([NH3+])(C(N)=O)c1ccccc1 |
COC(=O)c1c(F)cc(Br)c(F)c1Br |
CN(c1ccc2ccc3cccc4ccc1c2c34)C(Cc1c[nH]c2ccccc12)C(=O)[O-] |
COc1ccccc1c1onc(CO)c1Br |
O=C(CSc1nnc(c2c[nH]c3ccccc32)o1)c1ccc(F)cc1 |
Cc1nn(C)cc1C=C1SC(N2CCN(c3ccccc3)CC2)=[NH+]C1=O |
O=c1nc(c2cccc(Cl)c2)[nH]c2c1CCCN2 |
CC(C)c1nc(N)cc(n2cccn2)n1 |
CCC(=O)N1CCC2CCCC(CN(C(=O)c3cc(CC(C)C)no3)Cc3ccccc31)[NH+]2C |
COCCOc1ccc(C[NH+]2CCN(CCC#N)CC2)cc1OC |
[NH3+]CCCS(=O)(=O)Cc1ccc(Cl)cc1F |
CNc1nc(NC(C)C2CCCC2)c2ccccc2n1 |
CCCC(C#N)C(=O)N(CC)CC(=O)OCC |
Cc1ccc(CCCC(=O)N2CCC(NC(=O)c3cccc(C)c3)CC2)cc1 |
CCCC1CC1[NH2+]CC(O)(CC)CC |
CN(C(=O)C(CC(=O)[O-])CC1CCOCC1)c1nc(c2cc(Cl)ccc2c2cnc3c(c2)CC(=O)N3C)c(F)s1 |
CC(C)O[Si](C)(C(C)C)C(C)C |
CCC(CCO)CN1CCC([NH2+]C(C)C)C1=O |
COc1ccc(c2cc(N3CCN(C(=O)Cc4ccccc4C)CC3)ncn2)cc1 |
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 |
CCOCCCC(O)Cc1cn2ccsc2[nH+]1 |
CC1CC(NS(=O)(=O)c2cn[nH]c2)CC[NH2+]1 |
OCC1C[NH2+]C2Cc3c[nH]c4cccc(c34)C2(O)C1 |
CCC(C)C([NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-] |
CCOC1CC(NC(=O)C([NH3+])C(C)(C)C)C1(C)C |
Cc1ccc(C(=O)Nc2cc(NC(=O)CCNC(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)Nc5ccccc5C)ccc4C)CC3)ccc2F)cc1 |
COC(=O)c1ccc(NC(C)c2c(C)noc2C)nn1 |
Clc1cccc(c2csc(Nc3ccccc3)n2)c1 |
O=Cc1ccccc1OC(O)=CO |
CC1(C)C=C(N2CCCC2=O)c2cc(OCC(F)(F)F)ccc2O1 |
Nn1c(SCc2nc(c3cccc([N+](=O)[O-])c3)no2)nnc1c1ccccc1Br |
O=C1OC(c2ccccc2)=NC1=Cc1cc2ccccc2c2ccccc12 |
Cn1nc(c2ccc(Cl)cc2Br)nc1N |
CCOc1ccccc1C=NC(C)(C)C |
Cc1ccccc1C[NH2+]CC1OC(Cc2cc(c3ccc(F)cc3)on2)CCC1O |
Clc1ccc(CNc2ccc(Br)nn2)cc1 |
C[N+](C)(Cc1ccc(NC(=O)C2=Cc3c(cccc3C(F)(F)F)OC2)cc1)C1CCCCC1 |
Cc1ccc(c2ccc(C(=O)N(C(CCC(N)=O)C(=O)[O-])C(C)(C)Cc3ccccc3)cc2)cc1 |
CCCCOc1c(C(=O)[O-])n(CC2CC2)c(=O)c2ccc(Br)cc12 |
[NH3+]C12CC[NH2+]CC1C(CC(=O)[O-])c1ccccc1O2 |
CCC(C)Oc1ccc(C2(CC)Nc3ccccc3C(=O)N2Cc2ccccc2)cc1 |
C[NH+]1CCCC2(CCCN(C(=O)Cn3ccnn3)C2)C1 |
Cn1cc(C(=O)NCC2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cn1 |
Cc1ccc(c2nnc(SCC(=O)NN=CC(Cl)=Cc3ccccc3)n2c2ccc(C)cc2)cc1 |
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Cc4cccc(C(=O)N5CCC(OCCCCCCCCC(O)c6ccc(O)c7[nH]c(=O)ccc67)CC5)c4)cc23)c1 |
CC(=O)Nc1ccc(NC(=O)c2nn(C)c3ccc(F)cc3c2=O)cc1 |
Cc1nc(SCC[NH2+]CC2CC2)oc1C |
COc1ccc(C)cc1NC(=O)C(C)NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC(C)C)ccc2Cl)CC1 |
C[NH2+]C(c1cccs1)C1CCCCC1(C)C |
Cc1ccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(Br)c2)cc1 |
CCCCCCCCCCc1cc(=O)oc2cc(O)ccc12 |
CC(=O)N1CCn2c(C)cc3c(c4ccc(Cl)cc4)c(C(OC(C)(C)C)C(=O)[O-])c(C)c1c32 |
CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 |
COCC(C)[NH2+]C1CCC(Nc2cc(c3cc(NCC4(C#N)CCOCC4)cc[nH+]3)ncn2)CC1 |
C[NH2+]C(c1cccc(OC2CC2)c1)C(OC)C(C)(C)C |
Cc1nc(C(C)[NH+](CC(=O)[O-])CC(=O)[O-])c(C)s1 |
C=C(CCC)C1=C(C)C=C2CC(=Cc3ccccc3)C(=C)C2C1c1ccc(C(C)C)cc1 |
CCCNS(=O)(=O)N(c1ccc(C[NH3+])cc1)C(C)C |
C[NH2+]CC1CCCCN1c1cc(OC)c([N+](=O)[O-])cc1F |
COC(=O)C(Cc1ccc(O)cc1)Nc1ccccc1 |
COc1cc(OC)c(C2SCC(=O)N2Cc2c(F)cccc2F)c(OC)c1 |
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