clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -87.36 10k | scaffold stringlengths 0 100 |
|---|---|---|---|
Cn1nc(C(=O)N2CCC3(CCN(C(=O)Cn4ccnn4)CC3)C2)cc1C1CC1 | CP000230071013 | -33.47 | O=C(Cn1ccnn1)N1CCC2(CC1)CCN(C(=O)c1cc(C3CC3)[nH]n1)C2 |
CC(CC1CN(C(=O)C2CC3(CCC3)C2)C1)NC(=O)c1ccc(C(C)C)[nH]c1=O | CP000124967960 | -36.42 | O=C(NCCC1CN(C(=O)C2CC3(CCC3)C2)C1)c1ccc[nH]c1=O |
Cc1ccc2cc(C(=O)N[C@H]3C[C@@H](NC(=O)C(C)n4cccc4)C3)ccc2c1 | CP001124280044 | -36.15 | O=C(Cn1cccc1)N[C@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2)C1 |
O=C(N[C@H]1C[C@H](NC(=O)C2CCCCCCC2)C1)c1cccc(-n2cncn2)c1 | CP000339699215 | 10,000 | O=C(N[C@H]1C[C@H](NC(=O)C2CCCCCCC2)C1)c1cccc(-n2cncn2)c1 |
O=C1CC(CC(=O)NC2(CNC(=O)COc3ccc4c(c3)CCC4)CC2)C1 | CP002200979241 | -24.69 | O=C1CC(CC(=O)NC2(CNC(=O)COc3ccc4c(c3)CCC4)CC2)C1 |
CCc1c(C(=O)NCC2CC3COCC3N2C(=O)c2cncnc2)nnn1CC | CP000181517823 | -39.19 | O=C(NCC1CC2COCC2N1C(=O)c1cncnc1)c1c[nH]nn1 |
O=C(NCC1CC(Nc2ncnc3[nH]ccc23)C1)c1ccc(-n2cnnc2)cc1 | CP000276285008 | -37.04 | O=C(NCC1CC(Nc2ncnc3[nH]ccc23)C1)c1ccc(-n2cnnc2)cc1 |
O=C(Cc1ccc(O)cn1)NC1CCN(CCNC(=O)C2CC2)CC1 | CP003084978589 | -31.39 | O=C(Cc1ccccn1)NC1CCN(CCNC(=O)C2CC2)CC1 |
CCOC1CC1C(=O)NCCN1CCC(NC(=O)Cc2ccc(F)cn2)CC1 | CP000909758851 | -27.27 | O=C(Cc1ccccn1)NC1CCN(CCNC(=O)C2CC2)CC1 |
CSC(C)C(=O)NC1CCCCC1CNC(=O)CCCc1cccnc1 | CP002843859368 | -33.71 | O=C(CCCc1cccnc1)NCC1CCCCC1 |
CC=CC(O)C(=O)NC[C@H]1CC[C@H](CNC(=O)CCCc2cccnc2)CC1 | CP000907526360 | -32.8 | O=C(CCCc1cccnc1)NCC1CCCCC1 |
C=CC(C)(CC)C(=O)N[C@H]1CC[C@H](CNC(=O)CCCc2cccnc2)CC1 | CP000913659948 | -32.43 | O=C(CCCc1cccnc1)NCC1CCCCC1 |
CC(C)OCC(=O)NC[C@H]1CC[C@H](CNC(=O)CCCc2cccnc2)CC1 | CP000907134606 | -30.85 | O=C(CCCc1cccnc1)NCC1CCCCC1 |
O=C(CCCc1cccnc1)NC[C@H]1CC[C@H](NC(=O)CCCCF)CC1 | CP002006474390 | -30.65 | O=C(CCCc1cccnc1)NCC1CCCCC1 |
CC(CCO)C(=O)NCC(NC(=O)CCCc1cccnc1)C1CCCCC1 | CP000682500675 | -28.18 | O=C(CCCc1cccnc1)NCC1CCCCC1 |
COCc1nc(CN2CC3(CC(NC(=O)C4CC45CC5)CO3)C2)cs1 | CP002418169135 | -25.18 | O=C(NC1COC2(C1)CN(Cc1cscn1)C2)C1CC12CC2 |
CCCCC1(C(=O)N2CCC3(CC2)CN(C(=O)C2CSC(C)=N2)C3)CC1 | CP002688711545 | -26.22 | O=C(C1CC1)N1CCC2(CC1)CN(C(=O)C1CSC=N1)C2 |
O=C(NCC1CCN(C(=O)C23CC2C3)C12CC2)c1ccnn1CC1CCC1 | CP001701494978 | -31.75 | O=C(NCC1CCN(C(=O)C23CC2C3)C12CC2)c1ccnn1CC1CCC1 |
C[C@H](CNc1cc(=O)n(C)cn1)NC(=O)C1=CCCCCC1 | CP003470842104 | -31.37 | O=C(NCCNc1cc(=O)[nH]cn1)C1=CCCCCC1 |
COc1cccc(C(C)NC(=O)NC2CC(Cc3ccccc3)C2)n1 | CP001563439431 | -28.22 | O=C(NCc1ccccn1)NC1CC(Cc2ccccc2)C1 |
O=C(CNc1ncccn1)N[C@H]1C[C@H](CNC(=O)c2ccc3c(c2)COC3)C1 | CP000650154177 | -34.62 | O=C(CNc1ncccn1)N[C@H]1C[C@H](CNC(=O)c2ccc3c(c2)COC3)C1 |
CC(C)(C)OC(=O)NCC1(C(=O)N2CC3CCCC(CO)(C2)C3O)CCCC1 | CP000390759803 | 10,000 | O=C(C1CCCC1)N1CC2CCCC(C2)C1 |
CC(=O)CC1(C(=O)N2CC3CCCC(CO)(C2)C3O)CCCC1 | CP001540010297 | 10,000 | O=C(C1CCCC1)N1CC2CCCC(C2)C1 |
CCn1nc(C)c(C(=O)N[C@H]2CC[C@@H](N(C)C(=O)[C@@H]3COC(C)(C)O3)CC2)n1 | CP000602917174 | 10,000 | O=C(N[C@H]1CC[C@@H](NC(=O)[C@@H]2COCO2)CC1)c1cn[nH]n1 |
Cn1c(Cl)cnc1C(=O)N1CCOC(CNC(=O)CCN2CCCC2=O)C1 | CP001947682047 | -50.52 | O=C(CCN1CCCC1=O)NCC1CN(C(=O)c2ncc[nH]2)CCO1 |
O=C(Cn1ccccc1=O)N1CC(NC(=O)C2(CO)COC2)Cc2ccccc21 | CP000214339516 | -31.32 | O=C(NC1Cc2ccccc2N(C(=O)Cn2ccccc2=O)C1)C1COC1 |
C[C@H]1CN(C(=O)c2cc3ccccc3[nH]2)C[C@H]1NC(=O)c1cc[nH]c(=O)c1 | CP001821719869 | -45.07 | O=C(N[C@H]1CCN(C(=O)c2cc3ccccc3[nH]2)C1)c1cc[nH]c(=O)c1 |
C[C@H]1CN(C(=O)c2cc3ccccc3n2C)C[C@H]1NC(=O)c1ccn(O)c(=O)c1 | CP000064533496 | -44.31 | O=C(N[C@H]1CCN(C(=O)c2cc3ccccc3[nH]2)C1)c1cc[nH]c(=O)c1 |
Cc1c(F)ccc2[nH]c(C(=O)N3CC[C@H](NC(=O)c4cc[nH]c(=O)c4)C3)cc12 | CP001146509569 | -29.32 | O=C(N[C@H]1CCN(C(=O)c2cc3ccccc3[nH]2)C1)c1cc[nH]c(=O)c1 |
Cc1nc(C)c(F)c(NC2CC(O)(CNC(=O)c3cnc4c(c3)ncn4C)C2)n1 | CP000127250863 | -44.62 | O=C(NCC1CC(Nc2ccncn2)C1)c1cnc2[nH]cnc2c1 |
N#Cc1nccc(NC2CC(F)(CNC(=O)c3cnc4[nH]cnc4c3)C2)n1 | CP001392584631 | -40.36 | O=C(NCC1CC(Nc2ccncn2)C1)c1cnc2[nH]cnc2c1 |
CC(C)(C)C(=O)NC1Cc2ccccc2N(C(=O)Cc2ccc(F)cn2)C1 | CP002150127401 | -35.23 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
C=CC(O)C(=O)NC1Cc2ccccc2N(C(=O)Cc2ccc(OCC)cn2)C1 | CP000214417809 | -35.05 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
CC(C)C(C)C(=O)NC1Cc2ccccc2N(C(=O)Cc2ccc(F)cn2)C1 | CP000940622002 | -33.62 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
CC(C)COC(C)C(=O)NC1Cc2ccccc2N(C(=O)Cc2ccccn2)C1 | CP000213982270 | -32.22 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
CCSCC(=O)NC1Cc2ccccc2N(C(=O)Cc2ccc(O)cn2)C1 | CP002150252118 | -31.67 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
CC(C(=O)N1CC(NC(=O)[C@@H](C)O)Cc2ccccc21)c1ccccn1 | CP002757691531 | -31.1 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
CC=C(C)C(=O)NC1Cc2ccccc2N(C(=O)Cc2ccc(O)cn2)C1 | CP002150102844 | -31.07 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
CCC(CC)C(=O)NC1Cc2ccccc2N(C(=O)C(C)(O)c2ccccn2)C1 | CP000213971883 | -30.54 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
CC(=O)NC1Cc2ccccc2N(C(=O)C(C)c2ccc(N)cn2)C1 | CP003079562006 | -27.47 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
COc1cc2c(c(OC)c1)N(C(=O)Cc1cccc(OC)n1)CCC2 | CP001221806902 | -26.91 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
COc1cccnc1CC(=O)N1CCC(N)c2ccccc21 | CP002172492253 | -26.79 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
CC(C(=O)N1CCCc2c(CN)cccc21)c1ccccn1 | CP002172473651 | -26.47 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
C=C(C)CCC(=O)NC1Cc2ccccc2N(C(=O)C(C)(C)c2ccccn2)C1 | CP000214147836 | -23.53 | O=C(Cc1ccccn1)N1CCCc2ccccc21 |
COCC1(C(=O)NC2CN(C(=O)c3cn[nH]c(=O)c3)CCC2C)CCOCC1 | CP000896889287 | -30.25 | O=C(NC1CCCN(C(=O)c2cn[nH]c(=O)c2)C1)C1CCOCC1 |
CC(C)(NC(=O)c1cc[nH]n1)C1CCCN1C(=O)c1ccc(-n2cnnc2)cc1 | CP000075464544 | -33.77 | O=C(NCC1CCCN1C(=O)c1ccc(-n2cnnc2)cc1)c1cc[nH]n1 |
CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)N2CC[C@@]3(CO)CCC[C@@H]23)CC1 | CP001048113773 | -37.07 | O=C(C1CCCCC1)N1CCC2CCC[C@H]21 |
CC1CCc2c(C(=O)N3CCC3CNC(=O)C3CC=CCC3)csc2C1 | CP002991510450 | -32.64 | O=C(NCC1CCN1C(=O)c1csc2c1CCCC2)C1CC=CCC1 |
O=C(NCc1nc(-c2cccc(Cl)c2)no1)NCC1CCC12CCOCC2 | CP001281652036 | -30.9 | O=C(NCc1nc(-c2ccccc2)no1)NCC1CCC12CCOCC2 |
Cc1cncc(CC(=O)NC2CCCC(NC(=O)c3cnn(C4CCC4)c3)C2)c1 | CP000307184312 | -35.98 | O=C(Cc1cccnc1)NC1CCCC(NC(=O)c2cnn(C3CCC3)c2)C1 |
CC=CC(O)C(=O)NCC1CCC(NC(=O)CC2C(=O)Nc3ccccc32)C1 | CP000569722848 | -28.93 | O=C(CC1C(=O)Nc2ccccc21)NC1CCCC1 |
CC(Cn1cc(CCCCCO)nn1)NC(=O)c1cncc(-c2cc[nH]n2)c1 | CP001116387876 | -30.16 | O=C(NCCn1ccnn1)c1cncc(-c2cc[nH]n2)c1 |
Cc1cnc2cc(C(=O)NCCCN(C(=O)C=C3CCC(C)C3)C3CC3)ccn12 | CP000158086330 | -44.2 | O=C(NCCCN(C(=O)C=C1CCCC1)C1CC1)c1ccn2ccnc2c1 |
Cn1cc(C(=O)N2CC3CCC2C(CNC(=O)C2(O)COC2)C3)c(C(F)F)n1 | CP000641443191 | -33.35 | O=C(NCC1CC2CCC1N(C(=O)c1cn[nH]c1)C2)C1COC1 |
CC(CC1CN(C(=O)C=CBr)C1)NC(=O)C1CC1C1CCCC1 | CP003511178718 | -36.07 | O=C(NCCC1CNC1)C1CC1C1CCCC1 |
C[S+]([O-])CCC(=O)N1CC(O)(CCNC(=O)C2CC2C2CCCC2)C1 | CP003241525192 | -31.46 | O=C(NCCC1CNC1)C1CC1C1CCCC1 |
CC(CC1CN(C(=O)CC(C)(F)F)C1)NC(=O)C1CC1C1CCCC1 | CP003117448370 | -31.24 | O=C(NCCC1CNC1)C1CC1C1CCCC1 |
CC(CC1CN(C(=O)C(C)(C)CCCO)C1)NC(=O)C1CC1C1CCCC1 | CP001777394303 | -30.91 | O=C(NCCC1CNC1)C1CC1C1CCCC1 |
CCC(C)(C)OCC(=O)N1CC(CC(C)NC(=O)C2CC2C2CCCC2)C1 | CP001777394394 | -28.39 | O=C(NCCC1CNC1)C1CC1C1CCCC1 |
CC(C)n1cncc1C(=O)NCC(NC(=O)C1(C)CS(=O)(=O)C1)C1CC1 | CP002963191384 | -37.77 | O=C(NCC(NC(=O)C1CS(=O)(=O)C1)C1CC1)c1cnc[nH]1 |
COCCOCCN1CCC2(CC1)CN(C(=O)c1cnc3ccccc3n1)C2 | CP000548468276 | -30.85 | O=C(c1cnc2ccccc2n1)N1CC2(CCNCC2)C1 |
Cc1cccc(-c2nnc(N3CC=CCC3)n2CC2CCOC2)n1 | CP002373845863 | -45.9 | C1=CCN(c2nnc(-c3ccccn3)n2CC2CCOC2)CC1 |
O=C(CN1CCC2(CCCO2)C1)Nc1nccs1 | CP000610693710 | -53.76 | O=C(CN1CCC2(CCCO2)C1)Nc1nccs1 |
Cc1cnc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CC23CC(C)(C)C3)cc1C | CP002259989184 | -36.29 | O=C(c1ccccn1)N1C[C@@H]2C[C@H]1CN2C(=O)C1CC12CCC2 |
CN(C)c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CC23CC(O)C3)nc1 | CP002258716055 | -34 | O=C(c1ccccn1)N1C[C@@H]2C[C@H]1CN2C(=O)C1CC12CCC2 |
CC(C)(C)c1ocnc1C(=O)NCC1(NC(=O)C2CCCOC2)CCC1 | CP002690834237 | -30.08 | O=C(NCC1(NC(=O)C2CCCOC2)CCC1)c1cocn1 |
Cc1cccc2[nH]cc(CC(=O)NCCCCCCNC(=O)c3cnsn3)c12 | CP001191401217 | -38.06 | O=C(Cc1c[nH]c2ccccc12)NCCCCCCNC(=O)c1cnsn1 |
C[C@@H](NC(=O)CCN1CCCC1)C1CN(C(=O)CSCC2CCCCO2)C1 | CP002145590807 | -28.65 | O=C(CCN1CCCC1)NCC1CN(C(=O)CSCC2CCCCO2)C1 |
CC(C)N(CCN(C)C(=O)Cc1nn(C)c2ccccc12)C(=O)C=CC1CCC1 | CP000014944337 | -25.39 | O=C(C=CC1CCC1)NCCNC(=O)Cc1n[nH]c2ccccc12 |
CC(C)(C)C(=O)N1CCC2(CCCC2CNC(=O)C=CC2CCOC2)CC1 | CP001779124059 | 10,000 | O=C(C=CC1CCOC1)NCC1CCCC12CCNCC2 |
NC(=O)C=CC(=O)N1CCC[C@H](NC(=O)c2nc3n(n2)CCCN3)C1 | CP003222970106 | -40.63 | O=C(N[C@H]1CCCNC1)c1nc2n(n1)CCCN2 |
CSCCC(=O)N1CCC[C@H](NC(=O)c2nc3n(n2)CCCN3)C1 | CP003422953529 | -28.15 | O=C(N[C@H]1CCCNC1)c1nc2n(n1)CCCN2 |
CCOC(=O)C1CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C1 | CP000523133549 | -34.66 | c1ccc(-n2cc(CN3CCC3)c(-c3ccncc3)n2)cc1 |
COC1(C(F)(F)F)CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C1 | CP000407378468 | -32.81 | c1ccc(-n2cc(CN3CCC3)c(-c3ccncc3)n2)cc1 |
Cc1cc(C(=O)NC2CCCC2CNC(=O)CC2CCSCC2)nc(O)n1 | CP002096656983 | -38.57 | O=C(CC1CCSCC1)NCC1CCCC1NC(=O)c1ccncn1 |
CN(CCOCCNC(=O)c1cccc2c1COC2)C(=O)CC1(O)CCCC1 | CP000770730054 | -33.61 | O=C(CC1CCCC1)NCCOCCNC(=O)c1cccc2c1COC2 |
CC1CCN(C(CNC(=O)[C@H]2C[C@H]3CNC[C@H]3C2)c2cccs2)CC1 | CP001160086442 | -25.42 | O=C(NCC(c1cccs1)N1CCCCC1)[C@H]1C[C@H]2CNC[C@H]2C1 |
CSCc1noc(CCC(=O)NC2CCCC23CCC3)n1 | CP002286951110 | -34.24 | O=C(CCc1ncno1)NC1CCCC12CCC2 |
COC(=O)c1nsc(N2CCCC(CNC(=O)CN3CCOCC3)C2)n1 | CP002043791554 | -38.51 | O=C(CN1CCOCC1)NCC1CCCN(c2ncns2)C1 |
CCc1nn(C)cc1C(=O)N1CCC2(C1)CN(C(=O)C1CC3(CC3)C1)C2 | CP002789782207 | -33.62 | O=C(c1cn[nH]c1)N1CCC2(C1)CN(C(=O)C1CC3(CC3)C1)C2 |
CC1(C)COC1C(=O)NCC1=CCN(c2nc(C3CC3)nc3[nH]ccc23)CC1 | CP000420852034 | -28.97 | O=C(NCC1=CCN(c2nc(C3CC3)nc3[nH]ccc23)CC1)C1CCO1 |
COC1CCC(C(=O)NCC[C@H]2CCCN2C(=O)CNC(=O)C2CC2)CC1 | CP001942074255 | -26.6 | O=C(NCC[C@H]1CCCN1C(=O)CNC(=O)C1CC1)C1CCCCC1 |
COCC1(C(=O)NCC[C@H]2CCCN2C(=O)CNC(=O)C2CC2)CCCCC1 | CP001028460686 | -24.58 | O=C(NCC[C@H]1CCCN1C(=O)CNC(=O)C1CC1)C1CCCCC1 |
O=C(C1CC1)N1CCCCC(C2CN(C(=O)[C@H]3CCCO3)C2)C1 | CP003507415542 | -31.54 | O=C(C1CC1)N1CCCCC(C2CN(C(=O)[C@H]3CCCO3)C2)C1 |
CC(CN(C)C(=O)C=Cc1cn(C)cn1)NC(=O)c1ccc2c(c1)C(=O)NC2=O | CP000323542718 | -46.66 | O=C(C=Cc1c[nH]cn1)NCCNC(=O)c1ccc2c(c1)C(=O)NC2=O |
CCn1ncnc1CN1CCC2(NC(=O)CCC3CCCOC3)CCCC12 | CP001584298976 | -22.7 | O=C(CCC1CCCOC1)NC12CCCC1N(Cc1ncn[nH]1)CC2 |
O=C(CCn1cccn1)NCCCOCCNC(=O)C1CC2(CCC2)C1 | CP002527703703 | -28.13 | O=C(CCn1cccn1)NCCCOCCNC(=O)C1CC2(CCC2)C1 |
O=C(NC1CCCN(C(=O)CC2CC=CC2)C1)c1cnsn1 | CP003484231404 | -32.38 | O=C(NC1CCCN(C(=O)CC2CC=CC2)C1)c1cnsn1 |
COc1ccnc(C(=O)N2CC3CCCC(NC(=O)Cc4ccnn4C)C3C2)c1 | CP000190880525 | -34.41 | O=C(Cc1ccn[nH]1)NC1CCCC2CN(C(=O)c3ccccn3)CC21 |
Cc1ccc(NC(=O)c2nc3cc(Br)cnc3[nH]2)c(OC(F)F)c1 | CP001346392640 | -35.95 | O=C(Nc1ccccc1)c1nc2cccnc2[nH]1 |
CC1CN2CCN1C(C(=O)N1CCC(CN(C)C(=O)c3cncs3)CC1)C2 | CP002121437979 | -30.23 | O=C(NCC1CCN(C(=O)C2CN3CCN2CC3)CC1)c1cncs1 |
Cc1ccc(C(=O)NC(CNc2ccc(C#N)cn2)C2CCCCC2)cc1CO | CP000337872471 | -34.29 | O=C(NC(CNc1ccccn1)C1CCCCC1)c1ccccc1 |
CCc1cc(C(=O)NCC(C)CN(C)C(=O)CC2(O)CCC2)c(C)nn1 | CP002774564513 | -36.88 | O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1 |
CC(C(=O)NCC(O)CNC(=O)c1cc(Cl)nnc1Cl)C1CCC1 | CP003440444520 | -35.04 | O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1 |
COC(C(=O)NCC(C)CN(C)C(=O)c1ccnnc1C)C1CC(F)(F)C1 | CP002025616690 | -34.96 | O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1 |
CC(O)(C(=O)NCCCNC(=O)c1cc(Cl)nnc1Cl)C1CCC1 | CP003147027291 | -32.54 | O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1 |
CCc1cc(C(=O)NC(C)CC(C)NC(=O)CC2CC(O)C2(C)C)c(C)nn1 | CP000630073428 | -31.27 | O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1 |
CCc1cc(C(=O)NCCCN(C)C(=O)C(C)(O)C2CCC2)c(C)nn1 | CP002736458087 | -30.48 | O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1 |
CCc1cc(C(=O)NCCCN(CC)C(=O)C(C)(O)C2CCC2)c(C)nn1 | CP001968951395 | -29.97 | O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1 |
COC(C(=O)NCCCNC(=O)c1ccnnc1Cl)C1CC(F)(F)C1 | CP003260788715 | -28.75 | O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1 |
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