smiles
stringlengths 3
3.54k
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CC(C)Oc1cccc(C=CC(=O)NC2CCN(C(=O)Nc3ccc(C(F)(F)F)cn3)CC2)c1 |
CCCCCOCCCCC(CC)(CC)CCCCN1C(=O)CN(CC)C1=O |
Cc1ccc(NC(=O)NCc2cc(-c3cnccn3)nn2C)cc1C |
O=C(Cn1nc(-c2cccs2)oc1=O)NCCc1cccs1 |
Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)ccc1[N+](=O)[O-] |
CC(C)n1nc2nc(N)nc(NC3CCCC3)c2n1 |
CCOc1cncc(NCC2(OC)CCC2)n1 |
c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6cc7c8ccccc8n8c9ccccc9c(c6)c78)c5c4)ccc32)cc1 |
COc1ccc(-c2nc(SCCOc3cccc(Br)c3)n[nH]2)cc1 |
CCCCc1cc2c(s1)SCC(=O)N2CC(=O)NCc1ccco1 |
Clc1ccc(Cl)c(COc2ccc(Br)cc2)n1 |
CCc1cc2cc(Cl)cc(C(F)(F)F)c2nc1NN |
Nc1ccc(N(NCCO)NCCO)cc1 |
O=C1CC(NC(=O)Nc2ccc(C(=O)[O-])c(F)c2)CN1 |
CCc1c2c(nc3ccc(O)c(C[NH+]4CC4)c13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC |
Cc1ccc(NC(=O)c2cc(Br)ccc2C)nc1 |
Nc1ncnc(NC(C2CC2)C2CC2)c1[N+](=O)[O-] |
Nc1nccnc1CC1CCCN(S(=O)(=O)C2CCCCC2)C1 |
Cc1ccc(F)cc1-c1ccc(Cl)nn1 |
CCn1cnc2c(c1=O)CCN(C(=O)C1(c3ccc(F)cc3F)CCC1)C2 |
CN(C)C(=O)Cn1c(-c2cnccn2)c(C2CCCCC2)c2ccc(C(=O)[O-])cc21 |
N#CC1CN(C(=O)c2ccccc2C#CCO)CCO1 |
CC[NH+](Cc1nccn1C)C1CCCC1C[NH3+] |
C=C1c2ccccc2C(=O)N1CCCC(C)C(=O)[O-] |
CC(C)=CC1CC(C)C2(CCC3(C)CC4c5c(cn(CCc6ccc(O)cc6)c5CC4(C)O)C=CC32)O1 |
COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccccc1[N+](=O)[O-])CC2 |
[NH3+]C(CCO)CN1CCC(N2CCCC2)C1 |
COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)on2)cc1 |
CNC(=O)N(O)C(C)C1CC1c1ccoc1 |
CCc1nn(C)cc1C(NN)c1cc2cc(F)ccc2o1 |
CCC([NH3+])CNc1nc(-c2cc(OC(=O)c3ccccc3C)ccc2O)nc2ccccc12 |
COc1cc(C=CC(=O)Nc2nccs2)ccc1OCC(C)C |
CCCN(Cc1ccc(C)cc1)C(=O)C1(C[NH3+])CCCC1 |
Cc1ccc(-n2cc(-c3ccccc3)[nH+]c2NC(=O)CN(Cc2ccccc2)C(=O)c2ccccc2F)cc1F |
CCC1[NH2+]C(c2ccc(C)cc2)N(CC2CCCO2)C1=O |
Cc1nsc(NC(=O)NC2CCC(C(=O)[O-])C2)n1 |
COCCN(c1ccc(CO)cc1Cl)C(C)C1CC1 |
Cn1c(C(=O)[O-])c(-c2ccccc2)c2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc21 |
CCc1cc(C(=O)OC(C)C(=O)Nc2ccc(OC)c(OC)c2)sc1C |
CC1CC(OCc2ccccc2)CC1N(C(=O)[O-])C(C)(C)C |
CC(C)Cc1ccc2c(N)c(C(=O)NCc3ccccc3)sc2n1 |
O=C(NCCN1C(=O)CSC1=O)C1CC(c2ccc(Cl)s2)=NO1 |
Nc1cccc(C(=O)NC(C[NH3+])C2CCCCC2)c1 |
CCOc1ccc(-c2csc(NC(=O)Cc3ccccc3[N+](=O)[O-])n2)cc1 |
C1=CC2c3ccccc3-c3ccccc3N(c3nccc(-c4ccc(-c5ccccc5)cc4)n3)C2C=C1 |
CNc1cc(S(=O)(=O)NC(C)c2nc(C)cs2)ccn1 |
NC(=S)C1CC2(c3ccccc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1[NH+]2Cc1ccccc1 |
CCNc1nc(C)cc(N(C)C(C)CC(C)C)n1 |
Cn1ccnc1C1CC(NC(=O)N2CC3(CCCCC3)C2)CCO1 |
COc1ccc(-c2cn3cc(-c4ccccc4)n4c3c2CCCC4)cc1OC |
CCC(CC)N1CC(C(=O)NC2CCOC(C3CC3)C2)CC1=O |
C=CC(C)NC(=O)NC(C(=O)[O-])C(C)CC |
Cc1ccc(OCC(O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 |
COc1cc(N)cc(NC(C)(C)CO)c1 |
Cc1csc2ncc(C(=O)NCC[NH+]3CCC4(CCCCC4)CC3)c(=O)n12 |
Cn1ccc2c(C(=O)N3CCCC([NH3+])C3)cccc21 |
COC1C(C)C2C=CC(C)(O2)C1C |
O=C(CN1C(=O)SC(=CC=Cc2ccc([N+](=O)[O-])o2)C1=O)Nc1ccccc1 |
Cc1c(C=Nn2cn[nH]c2=S)c2ccccc2n1C |
CC=CC=CC(=O)N(C)CC(=O)OCC |
CCCCCC(CCCCC)CCOCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CC[NH+]1CCCC1 |
Cc1cc(OCC(=O)Nc2cccc(F)c2)c(C(=O)[O-])s1 |
[O-]c1c(Br)ncc(OC(F)(F)F)c1I |
CC(CC[NH3+])C(=O)Nc1ccc(N2CCNC2=O)cc1 |
CCC(C[NH3+])(COC)N1CCN2CCCCC2C1 |
FC(F)(F)c1cc(NC(=S)NC2CCCc3ccccc32)ccc1Cl |
c1csc(-c2noc(CN(CC3CCC[NH2+]3)C3CC3)n2)c1 |
Cc1cnc(NC(=O)C2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)s1 |
CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)C1COCC[NH2+]1 |
Cc1cc(C(=O)NCC[NH+](C)C)nc(Nc2c(F)cccc2F)n1 |
CCn1c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)nc2ccccc21 |
CC(=O)Nc1cc(C(=O)OCc2ccoc2C)ccc1F |
COc1cccc(-c2nc(C(=O)[O-])c3cccc(O)n23)c1 |
CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)Nc1ccc(Br)cc1 |
CCN(CC)c1ccc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2cc(F)ccc2F)cc1 |
CCOc1ccc(C(=O)NCC(=O)c2ccccc2)cc1 |
O=C1C(Cl)=C([NH+](Cc2ccccc2)Cc2ccccc2)C(=O)N1c1cccc(Cl)c1 |
Cc1ccccc1OCc1c(C(=O)Nc2cc(C)n(Cc3c(Cl)cccc3Cl)n2)noc1C |
C=C1C2CCCCN2C(=O)c2c([O-])c(=O)c(-c3nnc(Cc4cccc(Cl)c4F)s3)cn21 |
Cc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)o2)c(Cl)c1 |
CCCNc1ccnc(C[NH+](C)CCOC(C)C)c1 |
CC(C)N1C(=O)SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O |
CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cc(-c2ccccc2)nc2ccccc12 |
CNC(=O)c1cnc(N2CCCC2)nc1C |
CC[NH+](Cc1ccccc1C#CCCO)C(C)C |
CCc1ccc2oc(-c3ccc(Cl)cc3)c(OS(=O)(=O)c3ccccc3)c(=O)c2c1 |
CC1CCC(Oc2ccc(Br)cc2C=O)CC1C |
CCCC(COC)[NH2+]C1CCC2(CCCC2)CC1 |
CC(=O)Oc1c(C)n(C(=O)c2csc(SC(F)F)c2)c2cc(Cl)c(O)cc12 |
CC1CCC(C(=O)N(C)C2CC[NH+](C)CC2)CC1[NH3+] |
CC(C)(C)n1cc(C=Cc2ccccn2)cn1 |
CSCCCC[NH2+]C1CCCC(S(C)(=O)=O)C1 |
CCN(C)C(=O)CS(=O)c1ccc(Cl)c(C(=O)[O-])c1 |
CC(=O)N1CCc2cc(C=O)ccc21 |
CC1CN(S(=O)C(C)C)C(C)CO1 |
CCC(CC)(Cn1c(N)nc2cc(F)ccc21)SC |
COCn1c(Cc2ccccc2)c(C)c(=O)[nH]c1=O |
COc1ccc(C[NH+]2CCC(CNS(C)(=O)=O)C2)c(C)c1C |
Cc1[nH]cnc1CN1CC2CCC(C1)[NH+](Cc1ccc(-c3ccn[nH]3)o1)C2 |
CCCCC=CCCCCCCCC(=O)OC(CCC)CCCCCCCCCCC(=O)[O-] |