smiles
stringlengths 7
778
|
|---|
COC(=O)C=Cc1nc(N(C)C)n(c2ccccc2)c1Cl
|
Cc1ccc2c(CC(=O)OCC(=O)NC(=O)NC3CCCCC3)coc2c1
|
COCCOCOc1c(c2ccccc2)cccc1c1cc2cc(C#N)ccc2o1
|
N#Cc1cc(C(F)(F)F)ccc1Nc1ccccc1[N+](=O)[O-]
|
N#Cc1cc(Cn2ccc(C(=O)[O-])n2)ccn1
|
CCc1nc(NC)cc(OC2CCC(C)(C)CC2)n1
|
Clc1ccc(B(I)I)cc1
|
CC1C(=O)N(C(CO)COCc2ccccc2)CCN1C(=O)OC(C)(C)C
|
c1cc2c(cc1C[NH+]1CC3C[NH2+]CC3C1)OCO2
|
CC(C)(C)OC(=O)NC(Cc1ccc(C(C)(F)F)cc1)c1nc2ccccc2[nH]1
|
c1ccc(c2ccc(c3c4ccccc4c(c4ccc(c5cccc6ccccc65)cc4)c4ccc(c5ccc6ccccc6c5)cc43)cc2)cc1
|
CN(C=O)CCCN1c2ccccc2CCc2ccccc21
|
Cc1cc(C)c(Nc2nccc(NCC(C)C)n2)c(Cl)c1
|
CC(C)(C)OC(=O)NC(NC(=O)c1ccc(C(=O)OCc2ccccc2)[nH]1)=[NH+]CCCCCC(=O)[O-]
|
CCCN(CC[NH+](C)C)C(=O)c1cc(Br)cn1CCC
|
Nc1ccn(C2OC(C(=O)[O-])C(OP(=O)([O-])[O-])C2O)c(=O)n1
|
CCCSc1nc(Oc2cccc(CC(=O)[O-])c2)ccc1C(=O)NC1CCCCC1
|
CNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC)c1
|
Cc1ccc(CSC(N)=[NH+]N=Cc2ccccc2)cc1
|
CC(C)(C)OC(=O)N1CCC(C(=O)[O-])C(c2ccc(Cl)cc2)C1
|
CC(O)C(=O)OC(=O)C([NH3+])CS
|
COC(=O)CCCS(=O)(=O)Nc1ccccc1C(C)=O
|
CCn1cccc1C[NH2+]CC(O)CC(C)(C)C
|
CC(=O)NC(C)(NC(C)=O)P(=O)([O-])[O-]
|
CC(CC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1)C1CCC[NH2+]C1
|
O=C(CCOCC1CCCO1)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1
|
COc1ccc(NC(C)=O)cc1NC(=O)CSc1ccc(C(C)(C)C)cc1
|
O=C(c1ccn[nH]1)N1CCC2C[NH2+]CC21
|
C[NH+](C)CC1CC(O)CN1C1CC([NH3+])c2ccccc21
|
Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C[NH+]3CCC(C(=O)NC(C)C(=O)Nc4cccc(C(=O)Nc5ccccc5F)c4C)CC3)c2)cc1F
|
CC(C)([NH3+])CNc1ccc(S(C)(=O)=O)cc1F
|
CC(=O)N(CCC(C)(C)Cc1ccc(Cl)cc1)C1CCOC(C)(C)C1
|
OCCCCCCCCCCCCCCCCCCCCCBr
|
C=C(c1ccc(CC(C(=O)[O-])C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)C=CC2(C)C
|
c1ccc2c(c1)[nH]c1c2cccc1c1cccc2c3ccccc3n(c3ccc4sc5ccccc5c4c3)c12
|
COC(=O)c1ccc(NC(=O)Cn2nc(C3CC3)c3cnn(c4ccc(C)cc4C)c3c2=O)cc1
|
CC(C)[NH2+]C(CO)CCOCC(F)(F)C(F)F
|
COC(=O)c1ccc(C(=O)On2c(O)ccc2O)cc1C
|
CCCOc1ccc(C2=C(O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(OC)c(OC)c2)cc1OC
|
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)c(C)c2)cc1
|
CCC(Br)C(=O)Nc1ccc(NS(=O)(=O)CC)cc1
|
CC(OC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(=O)N1c2ccccc2CC1C
|
C=C1C=CC=CCN(c2cc(c3ccccc3)[nH+]c(c3ccccc3)c2)c2cc(c3ccc4c(c3)c3ccccc3n4c3ccc(c4ccccc4)cc3)ccc21
|
Cc1c(C(=O)NCCOC2CCCCC2C)cnn1C1CCOCC1
|
C=CCOC(=O)c1c(OC)cc2c(OC)c3c(OC)ccc(OC)c3c(OC)c2c1C
|
COc1cc(C=C2C(=[NH2+])N3C(c4ccccc4)=CSC3=[NH+]C2=O)ccc1OCCOc1cc(C)ccc1C
|
[C-]#[N+]c1ccc(c2ccc3c(c2)C(=NC#N)c2cc(c4ccc(C#N)cc4)ccc2-3)cc1
|
N#Cc1cccc(N2CCCOCC2)c1N
|
CC1CN(c2cccc(c3c[nH+]c4ccc(N5CCCC5c5cccc(F)c5)nn43)n2)C(C)C[NH2+]1
|
O=C([O-])C1C2C=CC(C2)C1C(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1
|
CC(=O)N(CCC(=O)NCCc1csc(C)n1)Cc1ccccc1
|
N#Cc1cnc(NC(CO)c2ccccc2)nc1c1c[nH]c2ncc(C(F)(F)F)cc21
|
CCC(C)(NC(=O)C=Cc1ccc(C)cc1)C(=O)[O-]
|
CC(C)CC(NC(=O)C[NH3+])C(=O)NC(CS)C(=O)N1CCCC1C(=O)[O-]
|
O=C1CN(c2ccc(NC(=O)CSCc3ccc(Cl)cc3Cl)cn2)CCN1
|
CNc1ncnc(N2CCC(CC(N)=O)CC2)c1C(C)C
|
CNS1(=O)=NS(=O)(F)=NS(=O)(N(C)C)=N1
|
O=C(Nc1ccccc1F)c1cnc(Nc2ccc3c(c2)OCCO3)nc1
|
Cc1cc(OCCCc2cn(CCC(=O)NS(=O)(=O)C3CC3)c3cc(Cl)ccc23)cc(C)c1Cl
|
CCC1CC1CNC(=O)NCC1CCOC2(CCC2)C1
|
CCCCCC[NH+]1CC(C)CC(C)C1
|
CS(=O)(=O)c1nc(=O)c2c([nH]1)C[NH+](CC1CCCCC1)CC2
|
O=C(C1=C(O)C(=O)N(c2ccc(F)cc2F)C1c1cccnc1)c1ccco1
|
CCCCCC(C)Cc1ccc(c2ccc(OC(=O)c3ccc(OCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)cc3)cc2)cc1[N+](=O)[O-]
|
CC1CCC(C(=O)N2CCOCC2(C)C)C[NH2+]1
|
N#Cc1ccc(C[NH+]2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1
|
CC1CCN(S(=O)(=O)c2ccc(CCl)cc2F)C1
|
COCCOCC(C)[NH2+]C(C)CC(C)C
|
C=CCN(c1ccc(C(=O)N(C)Cc2nc(c3cccc(C)c3)no2)cc1)S(C)(=O)=O
|
CCS(=O)(=O)CCc1cc(NC(=O)c2ccccc2)nc(=O)n1C1OC(CO)C(O)C1OCCOC
|
Cc1c(C)n(CC(=O)N2CCCCC2)c2ccccc12
|
CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)C=CBr
|
CC1CCCC(C([NH3+])c2noc(C(F)(F)F)n2)C1
|
CCC(C)C1NC(=O)C(C)N(CCF)C1=O
|
Cc1cc(C(=O)Nc2ccccc2)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C)C(=O)Nc2ccc(C(=O)N3CCCC(C)C3)cc2)CC1
|
CCC(C(=O)[O-])[NH+]1CCC(c2nc(C)cs2)CC1
|
CC1C=CC(c2ccc(Cl)cc2)=C1
|
c1ccc2c(c1)OCC(c1nc(c3ccc(c4cn[nH]c4)cc3)n[nH]1)O2
|
Cn1cnc2c(=O)n(c3ccc(F)cc3)c(OCc3nc(C(F)(F)F)cs3)nc21
|
COc1ccc(CC[NH2+]C(C)(C)CO)c(C)c1C
|
CC1(C(O)C2CC2c2ccccc2)CCCS1
|
C=CC(=NC)c1ccc(c2ccc(N3CCc4ccc(c5cc(N6CC[NH+](C)CC6)nc(N)n5)cc4C3)nc2)cc1
|
COC(=O)C=CC1OC2COC(c3ccccc3)OC2CCC1O
|
O=[N+]([O-])c1ccc(CC=CC[NH2+]Cc2ccccc2)cc1
|
CCNC(NCCCCSC)=[NH+]CC1(C(=O)N(C)C)CCCC1
|
CC(C)(N)S(=O)(=O)c1ccc2c(c1)OCO2
|
COC(=O)c1[nH]c(c2ccc(F)c(Cl)c2)c[nH+]1
|
O=c1cc(c2ccc(F)cc2)n(Cc2ccccc2)c(=O)n1Cc1ccccc1
|
CCC(NC(=O)OC(C)(C)C)c1cccc(NC(N)=S)c1
|
CCCN(CC(C)(C)C[NH3+])c1ncc(C(F)(F)F)cc1Cl
|
CCCCCCCCC(CCCCCCCC)[NH2+]CCOC(C)=O
|
CC(C)(C)OC(=O)N1CCC(N2CCCCc3cc([NH+]=C(N)c4cccs4)ccc32)C1
|
CCN(c1cccc(C)c1)c1ncnc(N2CCCCC2C)c1[N+](=O)[O-]
|
CCc1oc(C(=O)N2CC(C[NH3+])CC2C)cc1C
|
Cc1ccc(Nc2nc(N)nc(CN3C(=O)NC4(CCC(C)CC4)C3=O)n2)cc1
|
COc1ccc2[nH]cc(C(=O)CCOCC(F)F)c2c1
|
Nc1cccc(C=Cc2ccc(O)cc2)n1
|
NS(=O)(=O)OCC(O)C(O)C(O)C=O
|
O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2nc(NCCCN3CCCC3=O)sc2c1
|
Cc1[nH]ncc1CCCNC(=O)Nc1cn[nH]c1
|
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