smiles stringlengths 7 778 |
|---|
O=C([O-])c1cccc(S(=O)(=O)NC2CCCS(=O)(=O)C2)c1 |
CCn1ccnc1Cc1ccc(C=O)c(F)c1 |
Cc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(Cl)cc3)CC1)c1cccn1-2 |
CC1(C)CCCCC1NC(=O)C1([NH3+])CCC1 |
COC1N=CC=CC1[NH2+]CC1C(C)[NH+]=C2SCC(C)N21 |
O=C(Oc1ccc(C=CC(=O)C(O)(CCO)C(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1)c1ccc(OCCCC(F)(F)F)cc1 |
CCC(CC[NH3+])CNC(=O)c1cc(OC)ccc1O |
Cc1ccc(C#N)c2occc12 |
Nc1ccc(CNC(=O)CC2CCCCN2c2ccnc(n3ccnc3)n2)cc1 |
CCCOCC[NH+]1CCC2(CC1)c1ccccc1CC2O |
COc1ccc(C2COc3cc(Cn4cnc5cc(c6cn(C)nc6C)cnc54)cc(OC)c3O2)cn1 |
CCOc1ccc(NC(=O)C2C3OC4(CC3Br)C2C(=O)N(CCCO)C4C(=O)Nc2ccc(OC)cc2)cc1 |
O=C(c1cc2n(n1)CCCO2)N1CCOC(C2CCC2)C1 |
NC(=S)c1cc(Oc2ccccc2)nc2ccccc12 |
CCCCOc1nc2c3[nH]c4nc(nc5nc(nc6nc(nc([nH]3)c2nc1N1CCOCCOCCOCCOCCOCCOCC1)-c1nc(SC(C)(C)C)c(SC(C)(C)C)nc1-6)-c1nc(SC(C)(C)C)c(SC(C)(C)C)nc1-5)-c1nc(SC(C)(C)C)c(SC(C)(C)C)nc1-4 |
COc1ccc(C#CC#Cc2ccc(OC)cc2C)c(C)c1 |
CC[NH2+]C(C1=CCCCO1)c1ncccc1CC |
C[NH2+]C1C(C[NH+](CCO)C(C)C)CCC1(C)C |
CCNC(=O)NC(=O)C(C)n1c(=O)oc2ccc(N)cc21 |
CN1CCN(c2cc(NCC3(O)CCCCCC3)ncn2)CC1=O |
CCC[NH+]1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 |
CC(C)(C)c1ccc(C2CC(O)c3ccccc3O2)cc1 |
COc1cccc(C(=O)N2Cc3c(C)c(CC(=O)[O-])c(c4cc(F)c5c(c4C)CCCO5)c(C)c3C2)c1C |
CCOc1cc(C=CC(=O)Nc2ccc(C(=O)OC)cc2)cc(Br)c1OCc1ccccc1Cl |
C=CCn1c2cc(C)oc2c2cnn(CC(=O)NC(C)c3ccncc3)c(=O)c21 |
CC(C)n1cc(C[NH2+]CC2CCN(c3ncc(C(=O)COC4CCCCO4)cn3)CC2)c2ccccc21 |
CCC[NH2+]C1COCC1C(=O)CCCC(C)C |
CSc1ccc(C(=O)N(C)C)o1 |
C[NH+]1CCCCC1CNc1cc([N+](=O)[O-])ccc1F |
Cc1ccccc1SCc1noc(C2([NH3+])CCOC2)n1 |
Cc1ccc(CCC(=O)Nc2ccc3nc(C)c(C)n3c2)cc1 |
O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)Oc1ccc2ccc3cccc4ccc1c2c34 |
CN(c1cccc2ccnc([NH+](C)CCO)c12)C1CC[NH+](C)CC1 |
CCC[NH2+]C(Cc1cccc(F)c1Br)C(CCC)CCC |
CCOC(=O)C1CCSCCC1O |
Cn1cc(S(N)(=O)=O)c(NC(=O)C2CCC(=O)N2)n1 |
CC[NH+]1CCC(NC(=O)C[NH+](CC)Cc2nc(=O)c3ccccc3[nH]2)CC1 |
COC(=O)C#Cc1cnc(OC)s1 |
COCOc1cc(NC=O)c(OCOC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC |
COc1ccc(NCc2nc(=O)n(C)[nH]2)cc1 |
CCN(CC)c1ncnc(N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-] |
Cc1ccc(C=CC(=O)c2ccccc2F)c(C)c1 |
CP(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(O)C(Cl)(Cl)Cl |
CC(C)(C)c1cc(C(C[NH3+])c2ccccc2Br)[nH]n1 |
CCC(C)(C)N(C)c1nc2ccc(C(=O)[O-])cc2o1 |
CC1C(CBr)CCN1S(C)(=O)=O |
Cc1cccc(NC(=O)CSCc2nc(c3cccc(F)c3)no2)c1C |
CN(C[B-](F)(F)F)c1ccc(F)cc1 |
COc1ccc(C(c2cc3c(cc2O)OCO3)N2CC[NH+](C(c3ccc(OC)c(O)c3)c3cc4c(cc3O)OCO4)CC2)cc1O |
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CC(C)OC(C)C2)c1 |
CCCOc1ccc(C([NH3+])c2cccc(C)c2Br)cc1 |
Cc1cc(C)cc(NC(=O)COC(=O)CNS(=O)(=O)c2c(C)noc2C)c1 |
CC[NH2+]CC(NC)c1ccc(Cl)cc1 |
Nc1cc(F)c(Br)cc1N(CC1CC1)CC1CC1 |
COc1ccc(C(C)(C)C(=O)Nc2ccc(OC(C)C)cc2)cc1 |
O=C1NC(=O)C2(CCc3ncccc3N2)N1 |
CCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3cccc(OC)c3)C2c2cccc(C)c2)cc1 |
Cc1nn(c2ccc(C(N)=O)c(NC3CCC(OC(=O)C[NH+](C)C)CC3)c2)c2c1C(=O)CC(C)(C)C2 |
COC(=O)NC(C(=O)N1CCCC1c1[nH]c(c2ccc(c3ccc(C4C[NH+]=C(C5CCCN5C(=O)C(c5ccccc5)[NH+](C)C)N4)cn3)cc2)c[nH+]1)c1ccccc1 |
C=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC(C)C)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 |
CCCCCCCCCCCCCCCC(=O)OC1C=C(C(=O)NC2CCCCNC2=O)OC(OC(C(N)=O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2OC)C1O |
O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N(CC[NH+]1CCOCC1)c1nc2ccc(F)cc2s1 |
Cc1c[nH+]c(C(=O)NC2CCN(c3ccc(F)cc3)CC2)[nH]1 |
COc1ccnc(N2CCN(c3cccc(F)c3[N+](=O)[O-])CC2)n1 |
Cc1cc(OCCCC(=O)OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)ccc1Cl |
CCCN(C)C(=O)c1ccc(CSc2nnc(c3ccc(C)cc3)n2c2cccc(C)c2)cc1 |
C=C(C)C(=O)OC(=CC=C(C)c1ccc(C=O)c(CCOC)c1)CF |
CC(CC(C)(C)c1ccccc1)NC(=O)C1C[NH2+]CC1c1cnn(C)c1 |
C=CC[NH2+]CC(C)n1cncn1 |
Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)cc12 |
C=CN(B(Cl)Cl)[Si](Cl)Cl |
C[NH+](C)C1CCN(S(=O)(=O)CCOc2ccc(N)cc2)C1 |
COC1Cc2c(C)cc(C)c(C)c2OC1(C)OC(=O)[O-] |
CC(CC(=O)CCCCCCC(=O)NO)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])Cc1ccccc1 |
CCc1ccc(N=Nc2ccc(O)c(C=NCCC[Si]34OCC[NH+](CCO3)CCO4)c2)cc1 |
c1cc2ccc(C[NH2+]CCC[NH2+]C3CC3)cc2[nH]1 |
O=C(Nc1ccn2nccc2c1)c1cccc(F)c1 |
Cc1nc(C)c(CNC(=O)NCc2ccccc2CO)s1 |
O=C(Nc1cccc(F)c1C(=O)[O-])c1csc(Br)c1 |
CC(=O)N1CC[NH+](C=C(C#N)C(=O)Nc2ccccc2C#N)CC1 |
CCNc1ncnc(N(CC)CCC[NH+](C)C)c1CC |
Nc1nn(CC2CCOCC2)cc1Cl |
COC(C)(C)CNC(=O)c1cc(S(N)(=O)=O)c(C)cc1C |
COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1N1CCCC1=O |
CN(CCC#N)C(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O |
CCNc1ccc(Cl)c(CSc2ccc3c(c2)CCC3)n1 |
COc1ccc(C[NH+](C)C(C)CCC[NH2+]C(C)C)cc1 |
O=c1c(F)c(C(F)(F)F)[nH]c2nc(=O)n(C3OC(CO)C(O)C3O)cc12 |
CC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C(=O)NCCC1=CCCCC1 |
CN(CC(F)(F)F)c1nc(Cl)c(Cl)cc1Cl |
CCCCCC(Cl)Cc1ccc2ccccc2c1 |
O=C([O-])C[NH+](CC1CC1)C1CC(NS(=O)(=O)c2ccccc2F)C1 |
CCn1cc(S(=O)(=O)N2CCCC(c3nnnn3c3ccccc3)C2)cn1 |
CCOc1cc(C)c(c2nc(=S)[nH][nH]2)cc1Cl |
O=C(NC(CO)c1cccc(Cl)c1)c1cc(c2cc(Nc3ccccc3)ncn2)c[nH]1 |
CCOC1CCN(C(=O)Cc2csc(N)n2)CC1 |
C#CCCC=Cc1ccc(C2CCC(CCC3=CCC(C4C=CC(C(O)CCC)=CC4)C(F)=C3F)CC2)c(F)c1 |
CCc1ccc2nc(N(Cc3ccccn3)C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)sc2c1 |
Cc1[nH]c(C#N)cc1C(=O)N1CC[NH2+]C(C)(C)C1 |
CCOc1ccc(S(=O)(=O)NC(CC)c2[nH]c(c3ccccc3)c[nH+]2)cc1OCC |
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