smiles stringlengths 7 778 |
|---|
Oc1cccc(c2nc3c4cc(Cl)ccc4nc(=S)n3[nH]2)c1 |
Nc1nc(NCCNc2nc(c3ccc(Cl)cc3Cl)cc3nccn23)sc1[N+](=O)[O-] |
O=C(NCCCC1OCCO1)C(O)c1ccccc1 |
O=C(CCCC(=O)OCc1ccc(I)cc1)OCc1ccc(I)cc1 |
O=C(NCc1ccccc1)c1cccc(NCc2cccnc2)n1 |
CN(CCS(=O)(=O)c1ccc(C(=O)[O-])cc1)C1CCC1 |
CC(=O)Nc1ccc(OC(=O)c2ccc(Cn3cncn3)cc2)cc1 |
O=S(=O)(c1ccccc1N1CCC(Br)C1)C(F)(F)F |
COCCOCCOCCOCCOCCOCCOCCOC(=O)OCCOCCOCCOCCOCCOCCOCCOC |
Nc1nccc(B(O)O)c1F |
CCc1nc(C[NH+]2CCN(C(=O)c3ccccc3c3ccccc3)CC2)cs1 |
O=C(NCCCCc1ccccc1)c1sccc1S(=O)(=O)N1CCCCC1 |
COCC[NH+]1CCC(CN(CC2CCCO2)C(=O)c2cnn(Cc3ccccc3)c2)CC1 |
NC(=S)c1ccnc(N2CCNC(=O)CC2)c1 |
CN(C(=O)Cc1ccc(F)cc1)C1CCC([NH+]2CCCC2)C1O |
CC([NH2+]Cc1ccccn1)c1ncc[nH]1 |
CSc1ncnc2cc(OCCBr)ccc12 |
CC[NH+](CC)CCn1c(NC(=O)c2cc(Br)ccc2Cl)nc2ccccc21 |
NC(=O)c1cc(N)ccc1Nc1c(Cl)ccc2nsnc12 |
CCN(C(=O)COCc1ccccc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C |
NN(N)c1cccc2cccc(N(N)N)c12 |
COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(c2ccccc2)N1C(=O)OC(C)(C)C |
O=C(Nc1cccc(NC(=O)Nc2cccc(C3NCC[NH2+]3)c2)c1)Nc1cccc(C2=[NH+]CCN2)c1 |
CC(C)Nc1nc(SC(C)C)nc2c1cnn2CCNC(=O)COc1ccc(Cl)cc1 |
CCC(C)(C)NC(=O)C[NH2+]CCc1cccc(F)c1 |
CCN(Cc1ccccc1)C(=O)c1cccc2c1OCCO2 |
COC1=CN2C(=O)C(c3ccccc3)(c3ccc(C(=O)[O-])cc3)C[NH+]=C2C=C1 |
CN1CC2C3CC[NH+](CC3)C2C1CCNCC(F)(F)F |
CCCCC(N=C1NS(=O)(=O)c2ccccc21)C(=O)N(C)CC(=O)Nc1ccc(OC)cc1 |
COC1(SCc2ccccc2)N=C(NSCc2ccccc2)NC(N(SCc2ccccc2)SCc2ccccc2)=[NH+]1 |
CC(C)c1[nH][nH]c2cc(=O)c(C(=O)N3Cc4ccc(C(=O)N5CC[NH2+]CC5)cc4C3)cc1-2 |
CCCCc1nnc(SCc2ccc(Cl)cc2)n1N=Cc1cc(Cl)c(OC(C)C)c(Cl)c1 |
CC(CO)NC(=O)C=Cc1cc2ccccc2[nH]c1=O |
CCOc1nc(NN)nc(NCC2CCCCC2O)n1 |
COC(=O)c1cccc(C2([NH3+])CCCC2)c1 |
O=C(COc1ccccc1[N+](=O)[O-])OCc1cc(Cl)cc2c1OCOC2 |
CC[NH2+]Cc1cnc(C)cc1Oc1cncc(Br)c1 |
Cc1ccc(C(C)[NH2+]Cc2cccc3c2OCO3)cc1 |
Cc1cccc(N)c1c1nnnn1Cc1ccc(F)cc1 |
CC(=O)CC1CCCN1C(=O)N1CCCC(C)C1 |
CC(C)CN(C)C(=O)c1ccc(F)c(N)c1 |
COc1ccc(C(C)NC(=O)C2CCN(C(=O)C3CC3)CC2)c(OC)c1 |
Cc1ccc(C[NH+]2CCN(Cc3ccncc3)CC2CCO)o1 |
NC(=O)NC(C(=O)NC1CCCC1)c1ccccc1 |
C=C(CC(O)C(=O)OCC)c1cccc(OC)c1 |
COC12CCC(C1)C1CC=CC12 |
Cc1cc(C)c([Al](c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1 |
OC(CCC1CCCO1)Cc1ccoc1 |
CCN(C)c1ccc(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1 |
CC[NH+](CC)Cc1nc(C2(NC(=O)C3=NN(Cc4ccc(F)cc4)C(=O)CC3)CCCC2)no1 |
O=C([O-])CCOCCOCCOCCNC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(C(=O)NC2COC(=O)C(NC(=O)c3cccc(OCc4ccccc4)c3OCc3ccccc3)COC(=O)C(NC(=O)c3cccc(OCc4ccccc4)c3OCc3ccccc3)COC2=O)c1 |
CC(C)Cc1[nH]c(COCC(F)(F)C(F)F)nc(=S)c1Br |
CC1=CC(=O)C=C(C)C1([NH3+])O |
CCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc41)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc31)-c1cc3c(cc1-2)C1OC3CC1C=O |
CCCCCCCCOc1ccc(N)cc1OCCCCCCCC |
NS(=O)(=O)c1ccc(C(=O)NC2CCCc3ccccc32)cc1 |
COC(=O)NC1CCN(C(=O)c2cc(NC3CCCCC3)nc(c3cnn4ccsc34)n2)CC1 |
FC(F)(F)C1CCC(Nc2c(Cl)ccc3scnc23)CC1 |
CC1(C)C2C[NH2+]CC2C[NH+]1C1CCCC1 |
C[Si](C)(C=C=CCCCC=O)c1ccccc1 |
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC2CCN(C(=O)C(C)C)CC2)c1 |
COC1=C(OC)C(=O)C(c2ccc(C(=O)N(C)c3cccnc3)c(O)c2)=C(C)C1=O |
C[NH2+]C(CO)c1nc(c2ccc(OCC(F)(F)F)cc2)no1 |
O=C([O-])c1ccc(c2ccccc2OCc2ccccc2)nc1 |
CCc1cc(C(C)(C)C)c(OCOC)c(c2ccc3oc(C(C)=CC=O)cc3c2)c1 |
CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccc(C)c(S(N)(=O)=O)c2)sc2c1CCCC2 |
c1csc(NC2CC[NH2+]C2)n1 |
CCCCCCCC[NH2+]CCC(OCC)OCC |
O=S(=O)(CC1CC1)N1CCC(C2CCOCC2)CC1 |
COc1cc(c2nnc3n2CCCC3(c2cccc(C(F)(F)F)c2)C(C)(C)O)ccc1n1cnc(C)c1 |
Cc1ccc(CNC(=O)CSc2nc3nccnc3c(=O)n2Cc2cccs2)cc1 |
Cc1cc(C(=O)[O-])ccc1N1CCOC(C#N)C1 |
CCCn1c(O)cc(SCC([NH2+]C)C(C)=O)c1O |
COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CC[NH+](C4CC[NH+](C)CC4)CC3)c3ccccc3)c3cc(Cl)c(Cl)cc32)cc1 |
CCCOc1ccc(C(C)=NNC(N)=O)cc1OCCC |
O=C(COCC(F)(F)F)Cc1cc(Cl)cc2c1OCC2 |
CNS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2C[NH+]2CCCC2)c1 |
O=C(CC(CC(=O)c1ccc(Br)cc1)CC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 |
CC1CCc2c(c(C#N)c(N)c(C#N)c2c2ccc(C(C)C)cc2)C1 |
Cc1cc(C(=O)N(Cc2ccsc2)C2CC2)ccc1N1CCNC1=O |
NC(=[NH2+])c1ccc(CC(O)C2CC2)cc1 |
C=C(CCC12OC(C(=O)OCCC(C)C)C(O)(C(=O)[O-])C(C(=O)OC)(O1)C(OC(=O)C=CC(C)CC(C)CC)C2O)C(OC(C)=O)C(C)Cc1ccccc1 |
CCN(C)S(=O)(=O)c1ccc(OC)c(C#CCCO)c1 |
O=C1CC2(CCN(C(=O)c3scnc3C3CCCC3)C2)Oc2ccccc21 |
Cc1cc(NC(=O)CCN(C)c2ccccc2)ccc1Br |
CC(C)C1COC(C(F)(F)F)(C(F)(F)F)OC1C |
CCCCCCCCCCCC=CCCCCCCC[Si](Cl)(Cl)Cl |
C[NH+]1CCN(c2ccc(Nc3nccc4[nH]c(c5ccccc5)cc34)cc2)CC1 |
CCOCCCNC(=O)c1coc(c2ccccc2N)n1 |
Cc1c(C(=O)NCc2cccc(C(N)=O)c2)nnn1c1cccc(Br)c1 |
COc1ccc(CC#N)c2c(C=O)csc12 |
CCCOc1ccc(C(=O)NN=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1OCC |
CC1(C)c2ccccc2-c2cccc(c3cc(c4ccccc4)cc(c4cc(c5ccc6ccccc6c5)nc(c5ccc6ccccc6c5)n4)c3)c21 |
CC(C)(CCC(=O)[O-])Oc1ccc(F)cc1F |
CC(C)[NH2+]CC(C)(O)C[NH+]1CC(C)OC(C)(C)C1 |
Cc1nn(CC(C)C)c(Cl)c1C=CC(=O)N1CCC(C(C)O)C1 |
COc1ccc(C)cc1NC(=O)C(=O)NCC(c1ccco1)n1nc(C)cc1C |
O=C([O-])COc1ccc(NC(=O)CNC(=O)CCC2CCCC2)c2ccccc12 |
CCN(CC)C(=O)c1sc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1C |
CCCC([NH2+]C(CC)COC)c1ccc(Cl)cc1 |
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