smiles stringlengths 7 778 |
|---|
CC(C)OC(=O)C(C#N)=Cc1ccc(N(C)c2ccccc2)c([N+](=O)[O-])c1 |
COCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)NC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C |
CC1(C)C2=NC(=C3C=CC(=N3)C(C)(C)c3[nH]c(c4ccccc34)-c3[nH]c1c1ccccc31)C=C2 |
CC(=O)Nc1ccc(S(=O)(=O)NCCC(O)c2cc(C)oc2C)cc1 |
Cc1cn(Cc2cccc(Br)c2)c(NC2CCCCC2)[nH+]1 |
C=C(C)C(=O)OCCCCOc1ccc(C(=O)OC2=CC(C)C(C(=O)Oc3ccc(CCCC)cc3)C=C2)cc1OC |
CCn1cc(CN(C)C(=O)C[NH+](C)Cc2cccnc2)c(C)n1 |
CN(C)S(=O)(=O)Cc1ccccc1C(F)(F)F |
Cc1ccc(Cl)cc1NC(=O)CCNC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)Nc3cc(F)ccc3F)cc2C)CC1 |
O=C([O-])CNC(=O)CNS(=O)(=O)N1CCCCC1 |
CCCOc1cc(C)c(c2cc(F)c(CF)c(F)c2)c(C)c1 |
O=C(CCNc1ncccn1)OCCn1c(=O)oc2ccccc21 |
O=C(NCC1CCC1)c1ccc(Cl)nn1 |
COc1cc(CCC(=O)N(C)C2CC[NH2+]CC2)ccc1OCC(F)(F)F |
CCCC1(C(=O)NC(CC(C)C)C(=O)[O-])CCC[NH2+]C1 |
O=C([O-])N1CCC2=Cc3c(cnn3c3ccc(F)cc3)CC2(C(=O)[O-])C1 |
CC(Cn1cc[nH+]c1C(C)C)C(=O)OCc1ccccc1 |
CCOc1ccc(OCC(NC(C)=O)C(=O)[O-])cc1 |
CCOC(=O)CCn1nc(C)c(C)c1C |
CCn1c(C(=O)[O-])c[nH+]c1c1cccc(c2cccc(C)c2OCc2ccc3c(c2)CC[NH+](C2CCOCC2)C3)n1 |
CC(C)N(N=Nc1c(C(F)(F)F)cc(I)cc1C(F)(F)F)C(C)C |
CCC1CCCCN1C(=O)CSc1ccc(N)cc1Cl |
CC1CN(C)CCC[NH+]1Cc1ccc([Si](C)(C)C)cc1 |
CCOc1cc(C=C2SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(I)c1OS(=O)(=O)c1ccccc1 |
Cc1cc(C)cc(c2c3c(c(c4cc(C)cc(C)c4)c4ccccc42)-c2ccc(c4ccc5ccc(c6ccc7c8c(cccc86)-c6c-7c(c7cc(C)cc(C)c7)c7ccccc7c6c6cc(C)cc(C)c6)c(c6ccccc6)c5c4)c4cccc-3c24)c1 |
O=C(Nc1cn[nH]c1c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)c1ccc2c(c1)CCO2 |
CCC[NH2+]C(CSc1ccccc1F)Cc1cccs1 |
CCCCOC(C(=O)NC1CC([NH3+])C(OC2OC3CN(C(=O)OCc4ccccc4)C(c4ccccc4)OC3CC2NC(=O)OCc2ccccc2)C(OC2OC(CO)C(OC3OC4CN(C(=O)OCc5ccccc5)C(c5ccccc5)OC4C(O)C3NC(=O)OCc3ccccc3)C2O)C1O)C(F)(F)CN=[N+]=[N-] |
COc1ccc(NC(=O)NN=Cc2cc(Br)c(N(C)C)o2)cc1 |
Cc1sc2ccccc2c1C(Nc1ccc(C(=O)N(C)CCC(=O)[O-])cc1)C1CCCCC1 |
Cc1c(Br)ccc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)c1C |
Cc1ccc(C=Cc2ccc(N(c3ccc(C)cc3)c3c4cc5ccccc5cc4c(N(c4ccc(C)cc4)C4CCC(C=Cc5ccc(C)cc5)CC4)c4cc5ccccc5cc34)cc2)cc1 |
CCOP(=O)(OCC)C(=[N+]=[N-])[N+](=O)[O-] |
CC(c1ccc(c2ccccc2)c(F)c1)c1cc([NH+]=C(N)N2CCC([NH3+])CC2)no1 |
Cc1ncsc1c1csc2c(N)ncn21 |
CC(OCC1CCCCO1)C(=O)NCC(C)(O)C(=O)[O-] |
COc1ncccc1C[NH2+]Cc1cnoc1 |
CC[NH+](CC)C1(C(O)c2cccc(Cl)c2Cl)CCCC1 |
C[Si](C)(C)CCOCn1c(CC2CCCC[NH2+]2)cc2ccccc21 |
Nc1cnc(c2cc(F)cc(Br)c2)nc1C1CC1 |
CC#CCOc1ccc(S(=O)N(C)CC(=O)NO)cc1 |
Cn1cc(C[NH2+]CCOC(F)(F)F)cn1 |
CN(CCCc1cc(c2ccccc2)no1)C(=O)c1ccc(OCC2CC2)cc1 |
Cc1c(C[NH2+]C(C)(C(=O)[O-])C(F)(F)F)cccc1[N+](=O)[O-] |
O=C(C[NH+]1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2)N1CCCCCC1 |
CC[NH2+]Cc1nc(c2ccc(Cl)cc2)n2ccccc12 |
O=C(Cn1cc(c2ccccc2)nn1)NCC(O)c1ccc(F)cc1 |
COCC[N+]1=C2CCC(=CN(C)C)C(=O)C2=C1C |
COC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)[O-])ccc1c1ccc(C)cc1 |
CCOC(=O)C(C#N)C1(C(=O)OCC)CC[NH+](Cc2ccccc2)CC1 |
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)C3C4CCC(CC4)C3N(Cc3cc(F)c(F)cc3F)C1=O)N2 |
Cc1ncc(COc2cc(C(C)C)ccc2C)s1 |
CCC1(NC(=O)c2ccc(Cl)cc2Br)CCC1 |
COCCC(C)C([NH3+])CC1CCOC1 |
CC(C)n1ccc(=O)nc1SCCCCCF |
COc1cc(Br)c(C(=O)CBr)cc1Cl |
CCN(Cc1ccccc1)C(=O)N1CCCC(NC(=O)c2ccc(F)cc2)C1 |
COC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1 |
c1cc(c2ccc(c3nc(c4ccc(n5c6ccccc6c6ccccc65)cc4)nc(c4ccc(n5c6ccccc6c6ccccc65)cc4)n3)cc2)cc(c2nc(c3ccc(n4c5ccccc5c5ccccc54)cc3)nc(c3ccc(n4c5ccccc5c5ccccc54)cc3)n2)c1 |
[NH3+]CC1(C(=O)OCc2cccc(Cl)c2)CCCCC1 |
C=C(O)c1ccc(CN(Cc2ccccc2F)C(=O)c2nn(C)c3c2COc2ccc(Cl)cc2-3)cc1 |
Nc1ncccc1CNc1ccc(C(F)(F)F)cc1 |
CCCn1c2ncnc-2c2[nH]nc(c3ccccc3)n2c1=O |
CC(C)(C)Nc1nc2[nH]cnc(=O)c2s1 |
CCCC=NC1OC(CO)CC1(C)CC |
CCCCCCCCCCCCCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 |
COc1ccc2c(c1)C1(CN(CCC[NH+]3CCN(c4ccc(F)cc4)CC3)S2(=O)=O)OCCO1 |
Cc1cc(S(=O)(=O)N(C)C(C)CBr)sc1Cl |
Cc1nn(CCCO)c(C)c1S(=O)(=O)NCc1cn[nH]c1 |
COc1ccc(c2cc3nn(CC(=O)Nc4cccc(C(C)C)c4)c(=O)n3c(C)n2)cc1 |
CCC(C)C[NH+](C)Cc1ccsc1C(=O)[O-] |
Cc1[nH]c(S(=O)(=O)Nc2ccc(C#CC[NH3+])cc2)c[nH+]1 |
O=C(COc1ccc2c(=O)c3ccc(OCC(=O)NCC4CCCO4)cc3oc2c1)NCC1CCCO1 |
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 |
C=CC1C(C#N)C(=O)C2CCCCC21 |
Cc1cc(CNc2nc(Nc3cccc4c3NC(=O)C4)ncc2C(F)(F)F)cc(N(C)S(C)(=O)=O)n1 |
NC(=O)C1=C([O-])C2(O)C(=O)C3=C([O-])c4c(cc5ccc(C[NH2+]CCF)cc5c4O)CC3CC2CC1=O |
CCOC(=O)c1cnn(c2nc(OC)c3n[nH]c(Br)c3n2)c1 |
Cc1noc(C=Cc2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1 |
C=CCN1C(=O)C(=Cc2cc(OC)c(OCC(=O)OC)cc2Br)SC1=S |
COc1cc(OCC2(CS)CCCC2)cc(OC)c1OC |
COC(=O)C1(OC)CC(OC(=S)Oc2ccc(C)cc2)C(NC(C)=O)C(C(OC(=S)Oc2ccc(C)cc2)C2COC(=S)O2)O1 |
Nc1ccc(N(C(=O)C=Cc2ccccc2F)c2ccccc2)cc1 |
Cc1noc(CNS(=O)(=O)N(C)CCC[NH3+])n1 |
CC(=O)Nc1ccc(NC(=O)c2cn(C)nc2C(=O)[O-])cc1 |
Cc1ccc(C[NH2+]C2CCCC2)[nH]1 |
O=C(NCC1(CBr)CCCC1)c1ccccc1I |
CC(C)Oc1ccc(C(C)[NH2+]Cc2cccn2C)cc1 |
COc1cc2nc(N3CCC([NH+]4CCCC(CO)C4)CC3)nc(NCCCc3ccc(Cl)cc3)c2cc1OC |
O=C(C1CCC[NH2+]C1)N1CCCCCC1CO |
CCCCC[NH+](C)CCCCC(C)([NH2+]C)C(=O)OC |
CCn1c(SCCC(C)([NH2+]C)C(=O)OC)n[nH]c1=O |
CC(C)c1c(CC(C)(C)C)noc1C(=O)[O-] |
CC(C)(C)c1cnc(CNC(=O)NCC2CCCCS2)o1 |
CC=CCCNc1cc(C)c([N+](=O)[O-])cc1Br |
O=C1C(Nc2ccc(F)c(F)c2)=C(c2cccs2)C(=O)N1c1cc(F)ccc1F |
COCCn1c(SCC(=O)NC2(C#N)CCCC2)nnc1c1ccc(Cl)cc1 |
Cc1ccc(C(=O)N2CCCC3C(=O)NCC32)cc1C |
CC(O)Cc1cncc(F)c1 |
CC(Oc1ccccc1)C(=O)OCCCCOC(=O)C(C)Oc1ccccc1 |
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