smiles
string | canonical_smiles
string |
|---|---|
CNC1CCN(C1)c1cc(ccc1Nc1ccc(cc1Cl)S(=O)(=O)Nc1cscn1)C(F)(F)F
|
CNC1CCN(c2cc(C(F)(F)F)ccc2Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)C1
|
C[C@@H](N1CN([C@H]2c3ccccc3CSc3cc(F)ccc23)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
|
C[C@@H](N1CN([C@H]2c3ccccc3CSc3cc(F)ccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
|
CC(C)(C)OC(=O)N1CCc2ccc(Cl)cc2[C@@H]1c1cc(sc1Cl)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
|
CC(C)(C)OC(=O)N1CCc2ccc(Cl)cc2[C@@H]1c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl
|
COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3cccc(n3)N3CCN(CC3)C3CCCCC3)C(=O)c2c1F
|
C1c2ccc(OC)c(F)c2C(N1C[C@]1(C#Cc2ccc(cc2)-c2cccc(N3CCN(C4CCCCC4)CC3)n2)C(NC(N1)=O)=O)=O
|
C[C@@H]1Cc2ccccc2CN1C(=O)c1cc(CNC(=O)NCc2ccccc2)ccc1-c1cc(C(=O)N(C)c2ccc(O)cc2)c(C)n1C
|
Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2ccc(CNC(=O)NCc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
|
CC1(C)[C@H](NC(=O)c2ccc3occc3n2)C2CCN1CC2
|
CC1(C)[C@H](NC(=O)c2ccc3occc3n2)C2CCN1CC2
|
COc1ccc(cc1)C(CCO)Nc1ccc(nn1)C(=O)Nc1onc(C)c1C
|
C(C(Nc1nnc(C(=O)Nc2onc(c2C)C)cc1)c1ccc(OC)cc1)CO
|
FC(F)(F)c1ccc2ncc(-c3nccc(n3)N3CCN(C(C3)c3cn[nH]c3)C(=O)CCn3ccnc3)n2c1
|
O=C(CCn1ccnc1)N1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC1c1cn[nH]c1
|
CCS(=O)(=O)c1ccc(CNc2nc3cnc(nc3n(CC3CC3)c2=O)-c2c(C)ncnc2C2CC2)nc1
|
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(CC3CC3)c2=O)nc1
|
CCN1CCN(CC1)c1cc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(nc34)N(C)CCOC)c2)cc(c1)C(F)(F)F
|
CCN1CCN(c2cc(NC(=O)c3ccc(C)c(Nc4ncnc5cnc(N(C)CCOC)nc45)c3)cc(C(F)(F)F)c2)CC1
|
COc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)cc1OC
|
COc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)cc1OC
|
CCc1ccc(cc1)C(=O)NC1CCN(CC1)c1ncnc2[nH]ccc12
|
CCc1ccc(C(=O)NC2CCN(c3ncnc4[nH]ccc34)CC2)cc1
|
CO[C@@]1(CN2CCN(CC2)C2CS(=O)(=O)C2)\C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]4CC[C@@H]14)c3c2
|
CO[C@@]1(CN2CCN(C3CS(=O)(=O)C3)CC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
|
CN1CCN(CC1c1ccccc1)C(=O)c1ccc2c3n(ncc3c(=O)[nH]c2c1)C1CCOCC1
|
CN1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)c2cnn(C4CCOCC4)c23)CC1c1ccccc1
|
Cc1nn2c([nH]c(cc2=O)-c2ccc(NC(=O)NCc3ccccc3)cc2)c1-c1ccc(Cl)cc1
|
Cc1nn2c(=O)cc(-c3ccc(NC(=O)NCc4ccccc4)cc3)[nH]c2c1-c1ccc(Cl)cc1
|
COc1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nnn(CC(=O)N2CCN(CC2)C(=O)c2ccco2)n1
|
COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)N4CCN(C(=O)c5ccco5)CC4)n3)cc2)cc1
|
CNC(=O)c1n[nH]c2cc(nc(NCc3cc(C)ccc3N(C)S(C)(=O)=O)c12)-c1cc(F)c(O)cc1CC(F)(F)F
|
CNC(=O)c1n[nH]c2cc(-c3cc(F)c(O)cc3CC(F)(F)F)nc(NCc3cc(C)ccc3N(C)S(C)(=O)=O)c12
|
CNC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc(Nc2ncc(cc2F)C#N)cc1NC(C)C
|
C(C)(Nc1cc(ncc1C(=O)N[C@H]1CC[C@@H](CC1)C(=O)NC)Nc1c(F)cc(cn1)C#N)C
|
CC(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(c(F)cc2s1)-c1ccc(cc1)[N+]#[C-]
|
c1(c(-c2ccc(cc2)[N+]#[C-])cc2c(c1)sc(C(S(C(C)C)(=O)=O)C(NCC(=O)NC1CC1)=O)n2)F
|
CC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1c(C)n(C)c(C)c1C(=O)N1CCCC1
|
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCC4)c(C)n(C)c3C)CC2)cc1
|
CN(C)CCn1cc(cn1)-c1nc(no1)C1(CCC1)c1ccc(nc1)-c1cnc(N)nc1
|
CN(C)CCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
|
COc1ccc(F)c(O[C@@H]2C[C@H]3CN(CC(=O)c4ccc(O)cc4)C[C@H]3C2)c1
|
COc1ccc(F)c(O[C@H]2C[C@@H]3CN(CC(=O)c4ccc(O)cc4)C[C@@H]3C2)c1
|
COc1cccc(c1)-c1ccc(NC(=O)c2c(csc2C(O)=O)C(O)=O)c(F)c1
|
c1(-c2cc(OC)ccc2)cc(c(cc1)NC(c1c(scc1C(O)=O)C(O)=O)=O)F
|
CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1CC
|
C(C)C(CC)Oc1cc(nc(c1CC)Oc1c(C)cc(cc1C)C)C
|
Cc1ccc(nc1CN1CC2(CC2)Oc2ncccc2S1(=O)=O)C(CC(O)=O)c1ccn2c(nnc2c1C)C(F)(F)F
|
c1(C(CC(O)=O)c2ccc(c(CN3S(c4cccnc4OC4(CC4)C3)(=O)=O)n2)C)c(C)c2n(cc1)c(C(F)(F)F)nn2
|
CCCC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
|
CCCC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
|
CCCCOc1ccc(cc1)C#Cc1ccc(CC(C)NC(=O)C2CC2)cc1
|
c1cc(C#Cc2ccc(cc2)OCCCC)ccc1CC(C)NC(=O)C1CC1
|
CNc1nc(Nc2cnn3CC(C)(C)OCc23)ncc1C(F)(F)F
|
CNc1nc(Nc2cnn3c2COC(C)(C)C3)ncc1C(F)(F)F
|
C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CCO[C@H](CO)C1
|
C[C@@H]1COCCN1c1nc(N2CCO[C@H](CO)C2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12
|
OC1(CCN(C1=O)c1ccc2NS(=O)(=O)Cc2c1)C(=O)NCc1cc(F)cc(Cl)c1
|
O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3c(c2)CS(=O)(=O)N3)C1=O
|
CN[C@@H]1CCc2ccccc12
|
CN[C@@H]1CCc2ccccc21
|
Fc1ccccc1C1CCN(C1)C(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
|
O=C(Nc1ccc(C(=O)N2CCC(c3ccccc3F)C2)cc1)N1Cc2ccccc2C1
|
NC1CCCC(=C1)c1ccncc1NC(=O)c1nc(ccc1N)-c1c(F)cccc1F
|
Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1C1=CC(N)CCC1
|
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc-2c(CCc3ccccc-23)c(n1)C(F)(F)F
|
c1(NC(CSc2nc(C(F)(F)F)c3CCc4ccccc4-c3n2)=O)c(nn(c1C)Cc1ccccc1)C
|
CC(NC(=O)c1c(F)cccc1F)c1nnc(SCCOc2ccc(F)cc2)n1C
|
c1(SCCOc2ccc(cc2)F)n(C)c(nn1)C(NC(c1c(cccc1F)F)=O)C
|
CNS(=O)(=O)C[C@H]1CCC(CC1)N(C)c1c(cnn2cccc12)C#N
|
CNS(=O)(=O)CC1CCC(N(C)c2c(C#N)cnn3cccc23)CC1
|
Clc1cccc(c1)-c1cc(=O)n(CC(=O)Nc2ccc(cc2)-c2nnn[nH]2)c2CNC(=O)c12
|
O=C(Cn1c2c(c(-c3cccc(Cl)c3)cc1=O)C(=O)NC2)Nc1ccc(-c2nnn[nH]2)cc1
|
CCc1ccc(NC2=NC(=O)C(S2)=Cc2ccc(OCC(O)=O)cc2)cc1
|
CCc1ccc(NC2=NC(=O)C(=Cc3ccc(OCC(=O)O)cc3)S2)cc1
|
CN1CCN(Cc2ccc(cn2)-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(cnc3N)-c3cnn(C)c3)cc2)CC1
|
CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cn2)CC1
|
Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3cnsn3)ncc12
|
Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4cnsn4)ncc23)ccn1
|
Cn1nc2n(-c3cc(Nc4ncc(F)c(N[C@@H]5C[C@@H]6CCCN6C(C)(C)C5)n4)ccc3OCC2(C)O)c1=O
|
c1cc2OCC(c3n(-c2cc1Nc1nc(c(F)cn1)N[C@H]1CC(N2CCC[C@H]2C1)(C)C)c(n(C)n3)=O)(O)C
|
COCCC(C(=O)Nc1ccn2ncc(C(N)=O)c2c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
|
c1cc(C#N)c(cc1Cl)-c1cc(=O)n(cc1OC)C(C(Nc1ccn2c(c(cn2)C(=O)N)c1)=O)CCOC
|
Oc1ccc2C(=O)\C(Oc2c1)=C\c1cc(O)c(O)c(O)c1
|
O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21
|
CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H]4CC[C@@H](CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
|
C1[C@H](N2CCOCC2)CC[C@H](C1)Nc1c([N+](=O)[O-])cc(cc1)S(=O)(=O)NC(c1ccc(cc1Oc1cc2cc[nH]c2nc1)N1CCN(CC1)CC1=C(c2ccc(Cl)cc2)CC(CC1)(C)C)=O
|
CCCCS(=O)(=O)NCC[C@H]1N[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(C[C@@H](CC)c2ccccc2)C1=O
|
CCCCS(=O)(=O)NCC[C@H]1N[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(C[C@@H](CC)c2ccccc2)C1=O
|
OC(c1ccc(NC(=O)C2NCc3cc(ccc23)S(=O)(=O)C2CC2)cc1)(C(F)(F)F)C(F)(F)F
|
O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1NCc2cc(S(=O)(=O)C3CC3)ccc21
|
Cn1ncc2c(NCc3ccccc3)nc(nc12)N1CCOCC1
|
Cn1ncc2c(NCc3ccccc3)nc(N3CCOCC3)nc21
|
Cn1cc(cn1)-c1cccc(c1)-c1ncc(-c2cnn(C)c2)c(N[C@H]2CCC(=O)NC2)n1
|
Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC(=O)NC4)n3)c2)cn1
|
COc1cc(Cl)cc(\C=C\C(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c2ccc3[nH]nnc3c2)c1
|
n1nc2cc(C(N3C[C@@H]4[C@@H](C3)CN(C4)C(/C=C/c3cc(Cl)cc(OC)c3)=O)=O)ccc2[nH]1
|
COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
|
N(C(=O)Nc1ccc(OC)cc1)c1ccc(OS(N)(=O)=O)cc1
|
O=c1ccn(CCCS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
|
O=c1ccn(CCCS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
|
Cc1c(sc2n(C)c(=O)n(CCCO)c(=O)c12)-c1cccc(Cl)c1
|
Cc1c(-c2cccc(Cl)c2)sc2c1c(=O)n(CCCO)c(=O)n2C
|
COc1ccc(cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)C(F)(F)F
|
COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
|
CCN(CC)CCN=C1NCCn2c1cc1cc(OC)ccc21
|
CCN(CC)CCN=C1NCCn2c1cc1cc(OC)ccc12
|
COc1ccc(CNC[C@H]2CC[C@@H](CC2)c2nnn3cnc4[nH]ccc4c23)cc1
|
COc1ccc(CNC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1
|
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