smiles stringlengths 7 778 |
|---|
Cc1ccc(NC(N)=[NH+]CCC(=O)Nc2cccc(Cl)c2C)cc1C |
CC(C)([NH2+]Cc1csc(c2ccccn2)n1)C(N)=O |
COc1cc(C=CC(=O)c2ccc(OC(=O)c3ccccc3)cc2)cc(OC)c1OC |
CN1CN(C(=O)NC2CCOC(c3cccs3)C2)CC1=O |
Cc1cc2cc(Oc3nc(N4CC[NH+](C)CC4)cc(N(N)c4ncc(C)o4)n3)c(F)cc2[nH]1 |
CC(N)(C#N)CCCCN1CCCc2ccccc21 |
Cc1ccc(Br)c(NC(=O)CCn2cccn2)c1 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 |
CCN(CC=Cc1ccccc1)C1CCC[NH2+]C1 |
Cc1cnc(C(C)[NH2+]CC2CCCCC2)s1 |
[NH3+]C(c1cc(F)c(Br)cc1F)C1Cc2ccccc2C1 |
CC(=O)c1cccc(NC(=O)c2cc(C)cc(Cl)c2)c1 |
C=CCN(Cc1c[nH+]c(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1)C(=O)c1ccc(C(F)(F)F)cc1 |
CSCCCC([NH2+]C(C)C)C(=O)[O-] |
Cn1c(SCC(=O)Nc2ccnn2Cc2ccc(Br)cc2)nnc1c1cccs1 |
CC(C)(C)OC(=O)N1C(C)(C)C(C)(C)C(C)(C)C(C)(O)C1(C)C |
CC(C)CC(C)(C)CC(=O)Nc1ccc(Br)cc1C(=O)NC(CC(=O)[O-])c1ccc(c2ccccc2Oc2ccccc2)cc1 |
COCCNC(=O)c1cc(C(=O)N(C)C2CCS(=O)(=O)C2)ccn1 |
O=c1c2cc(Cl)cc(Cl)c2nc2cccnn12 |
CCC[NH2+]CC1(c2ccccc2C)CC(C(C)(C)C)C1 |
COc1ccc2nnc(CCCC(=O)Nc3ccc4[nH]ccc4c3)n2n1 |
C=CCCC(=O)N(C)C(C)C(OC(=O)C1C2OC3(CC2Br)C1C(=O)N(C(CO)Cc1ccccc1)C3C(=O)N(CC=C)C(C)(C)CC(C)(C)C)c1ccccc1 |
CC=Cc1nc(Nc2cc(C[NH+]3CCOCC3)cc(NC3CCN(C(=O)OC(C)(C)C)C3)n2)sc1NC |
Cc1nc(C=O)nc2c(F)cccc12 |
[NH3+]CCCCCCNc1cnn(Cc2ccccc2)c(=O)c1Cl |
O=c1cc2ccccc2c(O)c2ccccc12 |
CCCOc1ccc(N2C(=O)CC(c3c(C)[nH]n(c4cccc(Cl)c4)c3=O)C2=O)cc1 |
CCC(CC)c1[nH+]cc2c(=O)[nH]c3cc(C(=O)N(C)c4ccccc4)c(OC)cc3n12 |
CC([NH3+])(C(=O)NCC[NH+]1CCOCC1)C1CC1 |
CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)C(C)C)ccc1Cl |
CC(C)n1[nH]cc2nc(C=Cc3ccccc3)nc1-2 |
COc1cc(CN2CCC[NH2+]CC2)ccc1OCC#N |
Cc1cc(C(=O)NCc2ccnc(OCc3ccccc3)c2)ccc1[N+](=O)[O-] |
NC(=S)CS(=O)(=O)NCCOCC(F)(F)F |
Cc1nn(C)c(CN2C=Nc3ccccc3S2(=O)=O)c1Br |
CCC(C)N(CC(=O)NCc1ccc2c(c1)OCO2)C(C)=O |
NC(=S)OP(=O)([O-])Nc1ccccn1 |
CS(=O)(=O)Nc1ccccc1C=C1CN([O-])c2cccc(OCC3CO3)c21 |
CC(Cc1cc(O)ccc1C(C)(C)c1ccc(O)cc1)c1ccc(O)cc1 |
COc1ccc(C)cc1NC(=O)CNC(=O)CCc1ccc(c2ccccc2F)o1 |
COc1nc2ccc(C(O)c3ccc(C)nc3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)nc1 |
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cc[nH+]cc2)CC1 |
CCOc1ccc(NC(=O)CCc2ccc(OC)c(Br)c2)cc1CO |
O=C1CCC(C(=O)NCc2cccs2)N1 |
S=C(Nc1ccccc1)Nc1ccc(Cl)cc1Br |
O=C(Nc1nc2ccc(c3cccc(C(F)(F)F)c3)cc2[nH]1)c1cn2c(cccc2c2ccccc2)[nH+]1 |
CCOC(=O)COc1cccc(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c1 |
O=C1CN(C(=O)[S-])C(c2nc3c4c(ccc3[nH]2)Cc2ccccc2C4=O)CO1 |
CCC1(CC)CCN(S(=O)(=O)c2cnc(N)c(Cl)c2)CC1 |
c1ccc(c2ccc3[nH]nc(c4cc5c(N6CCCCC6)cncc5[nH]4)c3c2)nc1 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCC2CCCC21)S(=O)(=O)c1ccc(NC(C)C)cc1 |
Cc1ccc(n2nc(C)c(NC(=O)COC(=O)c3ccc(C(F)(F)F)cc3)c2C)cc1 |
Cc1cc(=O)n(CCCCCCCl)cc1[N+](=O)[O-] |
CC(NC(=O)c1cc2cc(F)ccc2[nH]1)c1cccnc1 |
CC(=O)N1CCCCCC1C(CO)C(C)C |
CCOC(=O)CC(=O)c1c(c2ccccn2)nn2ccccc12 |
CCOC(=O)c1nc(c2cccc([N+](=O)[O-])c2)sc1CC(C)C |
Cc1ccc(C(O)c2ccn[nH]2)s1 |
COc1cccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCO3)c1 |
COc1cc(C)c(NS(=O)(=O)c2ccccc2)cc1Cl |
COC(=O)CC1c2ccccc2CCN1c1ccccc1Br |
CC1(C)CCC(C[NH3+])C(Cc2ccccc2Br)C1 |
CCCC(Cl)CNS(=O)(=O)c1ccc(C)c(C)c1 |
CS(=O)(=O)Cc1ccc(C(=O)NCc2ccc(c3ccc(Cl)cc3)o2)cc1 |
CSc1nc(=O)n2[nH]ccc2n1 |
C#CC(O[Si](CC)(CC)CC)c1ccccc1 |
Cc1cccc(C[NH+]2CCC(NC(=O)c3cnc(c4ccccc4Cl)s3)CC2)c1 |
O=C(CCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NC(CO)C(=O)[O-] |
Cc1ccc(c2noc(c3cc4nc(c5cccs5)cc(C(F)(F)F)n4n3)n2)cc1 |
CSc1nc2ccccc2nc1c1ccccc1 |
CCCC1(CCC)C[NH+]=C(N)N1c1ccccc1F |
Cc1nccn1c1ccc(NC(=O)c2nonc2N)cn1 |
C=CC(=O)CCC#CCCCCCCCI |
COC(=O)c1ccc(CN2C(=O)C(=O)C(=C([O-])c3cc(C(C)C)c(OC)cc3C)C2c2cccc(OC)c2)cc1 |
CC(C)(C)[Si](C)(C)OCC1OC2OC3C(CO[Si](C)(C)C(C)(C)C)OC(OC4C(CO[Si](C)(C)C(C)(C)C)OC(OC5C(CO[Si](C)(C)C(C)(C)C)OC(OC1C(O)C2O)C(O)C5O)C(O)C4O)C(O)C3O |
COC(=O)c1c(N)cc(C)cc1C(F)(F)F |
CCn1cc(c2cncn2C(C)(C[NH3+])C2CC2)cn1 |
COC(=O)C1=C(Nc2ccc(Cl)cc2)OC(=O)C1 |
CC(C)(F)C(=O)N1CC(=O)N(O)C1c1cccc(Br)c1 |
O=C1CCN(C(=O)Nc2cccc3c2CNC3=O)CCCCCN1 |
COc1ccc(O)c(C(C)Nc2ccccc2C(=O)[O-])c1 |
CC(C)c1ccc(C=NNC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 |
O=C(C1CCCOC1c1ccccc1)N1CCC2(CC[NH2+]C2)C1 |
CC1(C)C2OCCCC2C1([NH3+])CNCC(F)(F)C(F)F |
CCOC(=O)Cc1nc(NC(=O)CCC[NH+]2CCCCC2)cnc1Cl |
CC(=O)NCCCCCCNC(=O)c1cccn(Cc2ccccc2Cl)c1=O |
COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(NC(C)=O)cc4)CC1C=N3)N=CC1CC(c3ccc(C)cc3)=CN1C2=O |
Cc1ccc(S(=O)(=O)N2CCCCC2CCNS(=O)(=O)c2ccccc2)cc1 |
CCC1CCC(C)N1c1nc(NC)c(F)cc1F |
Cc1nc(c2cc(C=O)n(C)c2)n(C)n1 |
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cc(Cl)ccc3C(=O)N(C)C)CC2)cccc1C(=O)Nc1ccc(F)c(F)c1 |
[NH3+]C(c1cccc2cnccc12)C1CCCCO1 |
CCCCCCCCCC[NH+]1C=CN(CCCCC)C1 |
CC(C)c1ccc2c(c1)CCN2C(=O)N1CCOCC1 |
CCSCc1nc([O-])c(c2ccc(C)cc2)c(=O)[nH]1 |
CCCCOCCOCCOCC(O)CC(C)(C)[NH3+] |
CC1(C)CC(=O)CCCCCCC=CCCOC(=O)C1(C)C |
CCOc1ccccc1C(=O)N1CCCc2c(C(=O)OC)cccc21 |
O=C(c1cc(Cl)ccn1)N1CCN(c2ccccc2O)CC1 |
CCCN(CC#N)C(=O)COc1ccccc1C(C)(C)C |
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