clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -53.9 401 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
CNc1ccc(C(=O)NCC2CCCN2C(=O)Cn2cccn2)c(Cl)c1 | CP002715509468 | -21 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CC(C)c1ccc(C(=O)NC[C@@]2(C)CCCN2C(=O)Cn2cc(C#N)cn2)cc1 | CP000173670597 | -20.87 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccc(C(=O)NC[C@@]2(C)CCCN2C(=O)Cn2nccc2N)c(C)c1 | CP001765079100 | -20.78 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
COc1cc(C)ccc1C(=O)NCC1CCCN1C(=O)Cn1nc(C)c(C)c1C | CP000345488391 | -20.63 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
COc1cc(C(=O)N(C)CC2CCCN2C(=O)Cn2cccn2)ccc1F | CP001721760519 | -20.32 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CC1(C)CC(CNC(=O)c2ccccc2CO)N(C(=O)Cn2ccc(N)n2)C1 | CP000607334401 | -20.17 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CC1(C)CC(CNC(=O)c2ccccc2Cl)N(C(=O)C(F)n2cccn2)C1 | CP001753641806 | -20.04 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
C[C@]1(CNC(=O)c2ccc(C(F)(F)F)cc2)CCCN1C(=O)Cn1cccn1 | CP000763740858 | -20.01 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
COc1cc(C(=O)NC[C@]2(C)CCCN2C(=O)Cn2cc(N)cn2)ccc1C | CP000584025549 | -19.98 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
C[C@@]1(CNC(=O)c2ccccc2CO)CCCN1C(=O)Cn1ccc(N)n1 | CP001689810167 | -19.97 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1cnn(CC(=O)N2CCCC2CNC(=O)c2c(F)ccc(C)c2N)c1 | CP001788797735 | -19.95 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccc(F)cc1Cl | CP003208687069 | -19.92 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1cc(F)cc(C(=O)NC[C@@]2(C)CCCN2C(=O)Cn2cc(N)cn2)c1 | CP001765658681 | -19.9 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccc(F)c(C(=O)NC[C@]2(C)CCCN2C(=O)Cn2cc(C#N)cn2)c1 | CP000584218971 | -19.9 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
N#Cc1cnn(CC(=O)N2CCCC2CNC(=O)c2ccccc2Cl)c1N | CP002073896247 | -19.79 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1cc(C(=O)NCC2CCCN2C(=O)Cn2nccc2C)ccc1F | CP002883417242 | -19.67 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1c(F)cccc1C(=O)NC(C)(C)C1CCCN1C(=O)Cn1cc(C#N)cn1 | CP000075687438 | -19.38 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
C=CCCCc1ccc(C(=O)N(C)CC2CCCN2C(=O)Cn2cccn2)cc1 | CP000076703032 | -19.33 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CC(C(=O)N1CCCC1CN(C)C(=O)c1cc(N)cc(N)c1)n1cccn1 | CP001976973931 | -19.29 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1cccc(C(=O)NCC2CCCN2C(=O)Cn2ccc(N)n2)c1C | CP002882731743 | -19.18 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CC(C(=O)N1CCCC1CNC(=O)c1cc(Cl)c(N)cc1F)n1cccn1 | CP001788793534 | -19.12 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccnn1CC(=O)N1CCC[C@@]1(C)CNC(=O)c1cccc(C#CCO)c1 | CP000056173475 | -18.9 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1cnn(C(C)C(=O)N2CCCC2CN(C)C(=O)c2ccc(F)cc2C)c1 | CP000733644972 | -18.69 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1cc(N)n(CC(=O)N2CCCC2(C)CNC(=O)c2ccccc2Cl)n1 | CP001651627994 | -18.66 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccc(C(=O)N(C)CC2CCCN2C(=O)Cn2cc(C)cn2)cc1 | CP002573697290 | -18.37 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
COc1ccccc1C(=O)NCC1(C)CCCN1C(=O)Cn1ccc(C)n1 | CP001651629355 | -18.37 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccnn1CC(=O)N1CCCC1(C)CNC(=O)c1cccc(F)c1 | CP002582771553 | -18.1 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CNC(=O)c1cccc(C(=O)NCC2CCCN2C(=O)C(C)(C)n2cccn2)c1 | CP000345359732 | -17.64 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccn(CC(=O)N2CCCC2CNC(=O)c2ccc(N)c(C)c2)n1 | CP002715680094 | -17.61 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Nc1ccnn1CC(=O)N1CC(F)(F)CC1CNC(=O)c1ccc(CO)cc1 | CP000590711253 | -17.59 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
COc1cccc(C(=O)NCC2CCCN2C(=O)Cn2nccc2N)c1OC | CP001064799005 | -17.5 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccn(CC(=O)N2CCC[C@]2(C)CNC(=O)c2ccc(CO)c(F)c2)n1 | CP000764734098 | -16.96 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1cnn(CC(=O)N2CCCC2CN(C)C(=O)c2cccc(F)c2Cl)c1 | CP001721772469 | -16.86 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
COC(=O)c1cccc(C(=O)NCC2CCCN2C(=O)C(F)n2cccn2)c1 | CP000870323759 | -16.79 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccc(C(=O)NCC2C(C)CCN2C(=O)Cn2ccc(C)n2)c(Cl)c1 | CP001757940129 | -16.41 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
C[C@@]1(CNC(=O)c2cccc(CO)c2)CCCN1C(=O)Cn1cc(N)cn1 | CP001690065942 | -16.14 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1cc(O)c(Cl)cc1C(=O)NCC1CCCN1C(=O)Cn1nccc1C | CP001789038851 | -15.98 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CCOc1ccccc1C(=O)NC[C@@]1(C)CCCN1C(=O)Cn1nccc1C | CP000763751577 | -15.89 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccn(CC(=O)N2CCCC2CN(C)C(=O)c2ccc(N)cc2C)n1 | CP001977231892 | -15.46 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
COc1cccc(F)c1C(=O)NC[C@]1(C)CCCN1C(=O)Cn1cc(C#N)cn1 | CP000056083827 | -14.73 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
COc1cccc(O)c1C(=O)N(C)CC1CCCN1C(=O)Cn1cc(C)cn1 | CP000889542427 | -13.3 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
COc1ccccc1C(=O)NCC1(C)CCCN1C(=O)Cn1cc(C)cn1 | CP001651629139 | -13.18 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccn(CC(=O)N2CCCC2CN(C)C(=O)c2cccc(F)c2)n1 | CP002573499380 | -12.98 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccc(F)c(O)c1 | CP003291457945 | -12.9 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CC1(C)CC(CNC(=O)c2c(F)cccc2F)N(C(=O)Cn2ccc(N)n2)C1 | CP000606693723 | -12.81 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CC(C)c1ccccc1C(=O)N(C)CC1CCCN1C(=O)C(C)n1cccn1 | CP000734143416 | -12.63 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
Cc1ccn(CC(=O)N2CCCC2CN(C)C(=O)c2cc(C)c(N)cc2F)n1 | CP000889821457 | -2.52 | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
COCc1ccc(C(=O)NC(C)(C)C2CCCN2C(=O)Cn2cc(C)cn2)cc1 | CP000075530082 | null | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CC1CCN(C(=O)C(C)n2cc(Cl)cn2)C1CNC(=O)c1ccc(F)cc1 | CP001757100154 | null | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CSc1ccc(C(=O)NCC2C(C)CCN2C(=O)Cn2cc(C#N)cn2)cc1 | CP000756336349 | null | O=C(NCC1CCCN1C(=O)Cn1cccn1)c1ccccc1 |
CCS(=O)(=O)Cc1ccc(NC(=O)Nc2cnn(-c3ccccn3)c2)cc1 | CP000521139292 | -34.4 | O=C(Nc1ccccc1)Nc1cnn(-c2ccccn2)c1 |
CCOCc1ccc(NC(=O)Nc2cnn(-c3ncccc3F)c2)cc1 | CP000884583331 | -33.78 | O=C(Nc1ccccc1)Nc1cnn(-c2ccccn2)c1 |
COCCOCc1cccc(NC(=O)Nc2cnn(-c3ncccc3F)c2)c1 | CP000406575701 | -33.52 | O=C(Nc1ccccc1)Nc1cnn(-c2ccccn2)c1 |
CCC(CC1CCCC1)C(=O)N[C@@H]1CCCN(C(=O)CN2CCN(C)CC2)C1 | CP001141191966 | -18.33 | O=C(CCC1CCCC1)N[C@@H]1CCCN(C(=O)CN2CCNCC2)C1 |
C=C1CC1C(=O)N1CC2CCC(NC(=O)c3cccn(O)c3=O)C2C1 | CP003313375032 | -10.69 | C=C1CC1C(=O)N1CC2CCC(NC(=O)c3ccc[nH]c3=O)C2C1 |
CCCN(CCNC(=O)c1cnc2c(c1)c(C)nn2C)c1nccnc1C#N | CP000505716645 | -26.45 | O=C(NCCNc1cnccn1)c1cnc2[nH]ncc2c1 |
Nc1cccc(-n2cc(CNC(=O)c3ccnc(OC4CCCCC4)c3)nn2)c1 | CP000328019344 | -26.65 | O=C(NCc1cn(-c2ccccc2)nn1)c1ccnc(OC2CCCCC2)c1 |
O=C(CCF)NC1CCCCC12CCCN(C(=O)Cn1cc(CO)nn1)C2 | CP001860480786 | -8.82 | O=C(Cn1ccnn1)N1CCCC2(CCCCC2)C1 |
N=C(N)SCC(=O)NC1CCCCC12CCCN(C(=O)Cn1ccnn1)C2 | CP001860468911 | -7.89 | O=C(Cn1ccnn1)N1CCCC2(CCCCC2)C1 |
CO[C@H](C)C(=O)NCC1CC2(CCC2)CN1C(=O)C1(C)COC(=O)OC1 | CP002766681047 | null | O=C1OCC(C(=O)N2CCC3(CCC3)C2)CO1 |
NC(=O)c1cccc(CN2CCC3(CCN(C(=O)CCc4cscn4)C3)C2)c1 | CP000546393229 | -30.59 | O=C(CCc1cscn1)N1CCC2(CCN(Cc3ccccc3)C2)C1 |
CC1(C)C(C(=O)NC2CCCC23CN(c2cc(C4CC4)ncn2)C3)C1(C)C | CP001460250345 | null | O=C(NC1CCCC12CN(c1cc(C3CC3)ncn1)C2)C1CC1 |
NC(=O)N1CC(O)CC1C(=O)NC1(CO)CN(C(=O)Cc2ccc(=O)[nH]c2)C1 | CP000846732831 | -10.63 | O=C(NC1CN(C(=O)Cc2ccc(=O)[nH]c2)C1)C1CCCN1 |
Cc1nc(Cl)cc(N2CCC(CO)C(NC(=O)CN3CC4CC4C3)CC2)n1 | CP001461532129 | -27.73 | O=C(CN1CC2CC2C1)NC1CCCN(c2ccncn2)CC1 |
O=C(CN1CC2CC2C1)NC1CCCN(c2cc(Cl)ncn2)CC1 | CP002918898110 | -26.57 | O=C(CN1CC2CC2C1)NC1CCCN(c2ccncn2)CC1 |
O=C(CN1CC2CC2C1)NC1CCCN(c2ncnc(Cl)c2CO)CC1 | CP001916969501 | -22.51 | O=C(CN1CC2CC2C1)NC1CCCN(c2ccncn2)CC1 |
Cc1cncnc1N1CCC(CO)C(NC(=O)CN2CC3CC3C2)CC1 | CP002224566083 | -22.19 | O=C(CN1CC2CC2C1)NC1CCCN(c2ccncn2)CC1 |
O=C(Cc1c[nH]c2nccc(Cl)c12)NCC1(CO)CC2(CC(F)(F)C2)C1 | CP001053355555 | -16.18 | O=C(Cc1c[nH]c2ncccc12)NCC1CC2(CCC2)C1 |
Cc1nc(O)ccc1C(=O)N(C)C(CNC(=O)C12CCOC(C)(C1)C2)C1CC1 | CP000776781385 | -19.8 | O=C(NC(CNC(=O)C12CCOC(C1)C2)C1CC1)c1cccnc1 |
CNc1ncccc1C(=O)NC(CNC(=O)C12CCOC(C)(C1)C2)C1CC1 | CP002241296175 | null | O=C(NC(CNC(=O)C12CCOC(C1)C2)C1CC1)c1cccnc1 |
CN(c1ncnc(C(C)(C)C)n1)C1CCN(C(=O)c2ccc3nc[nH]c3n2)CC1 | CP000276885049 | -31.98 | O=C(c1ccc2nc[nH]c2n1)N1CCC(Nc2ncncn2)CC1 |
Cc1cccc(NC(=O)CN2CC[C@H](NC(=O)c3cc4ccsc4[nH]3)C2)c1C | CP000542930087 | -32.37 | O=C(CN1CC[C@H](NC(=O)c2cc3ccsc3[nH]2)C1)Nc1ccccc1 |
CN(Cc1cc(C#N)cs1)C(=O)C(=O)NCc1ccnc(N2CCCC2)c1 | CP001287782077 | -23.1 | O=C(NCc1ccnc(N2CCCC2)c1)C(=O)NCc1cccs1 |
O=C(COCc1ccccn1)N1CCC(CCNC(=O)C2(n3cncn3)CC2)C1 | CP000224602552 | -22.42 | O=C(COCc1ccccn1)N1CCC(CCNC(=O)C2(n3cncn3)CC2)C1 |
CC(C)n1ncc2c(C(=O)N3CCCCC(CN)C3)cc(-c3cccs3)nc21 | CP000404668196 | null | O=C(c1cc(-c2cccs2)nc2[nH]ncc12)N1CCCCCC1 |
C=C(F)C1(CC(=O)NCCCC(C)NC(=O)CCc2nccs2)CCC1 | CP002521870230 | -18.77 | O=C(CCc1nccs1)NCCCCNC(=O)CC1CCC1 |
Cc1noc2ncnc(N(CCO)C3CCN(C(=O)[C@@H]4CCCN4C)CC3)c12 | CP000437396106 | -17.49 | O=C([C@@H]1CCCN1)N1CCC(Nc2ncnc3oncc23)CC1 |
CCC1(C)CC(C(=O)N2CC(C(C)NC(=O)CN3Cc4ccccc4C3=O)C2)C1 | CP000257262905 | -22.15 | O=C(CN1Cc2ccccc2C1=O)NCC1CN(C(=O)C2CCC2)C1 |
CC1CCN(C(=O)[C@@H]2CNC(=O)N2)CC1CNC(=O)C(C1CC1)C1CC1 | CP002350872188 | -16.4 | O=C1NC[C@@H](C(=O)N2CCCC(CNC(=O)C(C3CC3)C3CC3)C2)N1 |
O=C(N[C@H]1[C@@H]2CN(C(=O)C=Cc3ccccn3)C[C@@H]21)c1ccoc1Cl | CP003311599036 | -24.45 | O=C(N[C@H]1[C@@H]2CN(C(=O)C=Cc3ccccn3)C[C@@H]21)c1ccoc1 |
Cn1cc(CC(=O)N2CCCC2(C)CNC(=O)C(F)CC2CC2)c2ccccc21 | CP000120849864 | -25.96 | O=C(CCC1CC1)NCC1CCCN1C(=O)Cc1c[nH]c2ccccc12 |
Cn1cc(CC(=O)N2CCC[C@]2(C)CNC(=O)CCC2(C)CC2)c2ccccc21 | CP000173833058 | -24.36 | O=C(CCC1CC1)NCC1CCCN1C(=O)Cc1c[nH]c2ccccc12 |
O=C(CCC1CC1)NCC1CCCN1C(=O)Cc1c[nH]c2cc(F)ccc12 | CP002073748912 | -16.6 | O=C(CCC1CC1)NCC1CCCN1C(=O)Cc1c[nH]c2ccccc12 |
Cn1ncc(C2CCC2)c1C(=O)NC1CCN(C(=O)C(F)Cc2ccccc2)C1 | CP000365004729 | -22.52 | O=C(NC1CCN(C(=O)CCc2ccccc2)C1)c1[nH]ncc1C1CCC1 |
N#Cc1cc(C(=O)NCCCOCCNC(=O)C2CCc3nccn3C2)co1 | CP000774153883 | -24.14 | O=C(NCCCOCCNC(=O)C1CCc2nccn2C1)c1ccoc1 |
Cc1n[nH]cc1CNC(=O)N1CCN(c2nc(Cl)c(C#N)n2C)CC1 | CP001565888479 | -34.85 | O=C(NCc1cn[nH]c1)N1CCN(c2ncc[nH]2)CC1 |
CC(C)Cn1cc(CCCNC(=O)c2cccc3cc(F)ccc23)nn1 | CP001268145424 | -34.19 | O=C(NCCCc1c[nH]nn1)c1cccc2ccccc12 |
CC1(C)CC=C(C(=O)N2C[C@@H]3CN(C(=O)c4noc5ccccc45)C[C@@H]3C2)CC1 | CP000266012028 | -22.48 | O=C(C1=CCCCC1)N1C[C@@H]2CN(C(=O)c3noc4ccccc34)C[C@@H]2C1 |
COCCN(CCNC(=O)CN1Cc2ccccc2C1)C(=O)[C@H]1CCC(=O)N1 | CP000580699871 | -20.42 | O=C(CN1Cc2ccccc2C1)NCCNC(=O)[C@H]1CCC(=O)N1 |
Cc1ncsc1C(=O)NCC1CCCCN1C(=O)C1(C(F)F)CCCC1 | CP002973533483 | -24.07 | O=C(NCC1CCCCN1C(=O)C1CCCC1)c1cncs1 |
CC(C)c1ncc(C(=O)NCC2C(C)CCCN2C(=O)C2(F)CCCC2)s1 | CP002088235301 | -23.86 | O=C(NCC1CCCCN1C(=O)C1CCCC1)c1cncs1 |
Cc1ncc(C(=O)NCC2CCCCN2C(=O)C2(C(F)F)CCCC2)s1 | CP002973533490 | -17.98 | O=C(NCC1CCCCN1C(=O)C1CCCC1)c1cncs1 |
Cc1nc(C)c(C(=O)NCC2CCCCN2C(=O)C2(C)CCC(C)C2)s1 | CP002973624712 | null | O=C(NCC1CCCCN1C(=O)C1CCCC1)c1cncs1 |
CCC1C(C(=O)N2CCN(CC3CC3)CC2)CCN1C(=O)OC(C)(C)C | CP001044415484 | -16.43 | O=C(C1CCNC1)N1CCN(CC2CC2)CC1 |
CCN1CCN(CC(=O)NCc2cn(Cc3nn(C)cc3C)nn2)CC1 | CP001272458773 | -21.48 | O=C(CN1CCNCC1)NCc1cn(Cc2cc[nH]n2)nn1 |
COc1ccnc(C(=O)NCC2(C3CC3)CCN(C(=O)C3CC=CC3)C2)c1 | CP001825044203 | -25.97 | O=C(NCC1(C2CC2)CCN(C(=O)C2CC=CC2)C1)c1ccccn1 |
COc1ccc(C=CC(=O)N2CCC3(CCN(C(=O)c4oncc4C)C3)C2)cc1 | CP000252049736 | -32.37 | O=C(C=Cc1ccccc1)N1CCC2(CCN(C(=O)c3ccno3)C2)C1 |
O=C(C=Cc1cccc(CO)c1)N1CCC2(CCN(C(=O)c3ccno3)C2)C1 | CP000867790289 | -27.24 | O=C(C=Cc1ccccc1)N1CCC2(CCN(C(=O)c3ccno3)C2)C1 |
CCC(C(=O)NCC1(NC(=O)c2cnsn2)CCCC1)C1CCOCC1 | CP002619075352 | null | O=C(CC1CCOCC1)NCC1(NC(=O)c2cnsn2)CCCC1 |
CC1(CNc2ncc3c(n2)COC3)CCN(C(=O)C2(C)CC=CC2)C1 | CP002399161654 | -25.92 | O=C(C1CC=CC1)N1CCC(CNc2ncc3c(n2)COC3)C1 |
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