clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -53.9 401 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
CCc1c(C(=O)NC2CCC(CNC(=O)c3csc(C)c3)C2)nnn1CC | CP001626716901 | -26 | O=C(NCC1CCC(NC(=O)c2c[nH]nn2)C1)c1ccsc1 |
Cn1cc(C(=O)NC2CCC(CNC(=O)c3ccsc3)C2)nn1 | CP003499264041 | -24.54 | O=C(NCC1CCC(NC(=O)c2c[nH]nn2)C1)c1ccsc1 |
CC1CCC(C(=O)NC(C)C2CCCN(C(=O)c3cscc3Cl)C2)O1 | CP003311209356 | -21.1 | O=C(NCC1CCCN(C(=O)c2ccsc2)C1)C1CCCO1 |
CCc1cscc1C(=O)N1CCC(C)C(CNC(=O)C2CCC(C)O2)C1 | CP002351089496 | -19.84 | O=C(NCC1CCCN(C(=O)c2ccsc2)C1)C1CCCO1 |
CC1COC(C(=O)N(C)CC2CCCN(C(=O)c3ccsc3)C2)C1 | CP003449162150 | -19.03 | O=C(NCC1CCCN(C(=O)c2ccsc2)C1)C1CCCO1 |
CN(C)C(C(=O)N[C@H]1C[C@H](CNC(=O)C(F)C2CCC2)C1)c1cscn1 | CP002521127951 | -13.03 | O=C(CC1CCC1)NC[C@H]1C[C@H](NC(=O)Cc2cscn2)C1 |
Cc1nc(CC(=O)N[C@H]2C[C@H](CNC(=O)CC3CC(C(F)F)C3)C2)c(C)s1 | CP001832722511 | -9.09 | O=C(CC1CCC1)NC[C@H]1C[C@H](NC(=O)Cc2cscn2)C1 |
COC(=O)c1ccnc(C(=O)NC2CC3CCCC(C2)N3C(=O)c2cnc[nH]2)c1 | CP000179658909 | -25.64 | O=C(NC1CC2CCCC(C1)N2C(=O)c1cnc[nH]1)c1ccccn1 |
COc1cccc(C(=O)NC2CC3CCCC(C2)N3C(=O)c2cncn2C)n1 | CP000860915196 | -21.41 | O=C(NC1CC2CCCC(C1)N2C(=O)c1cnc[nH]1)c1ccccn1 |
CC(C)(C)c1ccnc(C(=O)NC2CC3CCCC(C2)N3C(=O)c2cnc[nH]2)c1 | CP000179658928 | -20.22 | O=C(NC1CC2CCCC(C1)N2C(=O)c1cnc[nH]1)c1ccccn1 |
Cn1cncc1C(=O)N1C2CCCC1CC(NC(=O)c1ncccc1Cl)C2 | CP002205140191 | null | O=C(NC1CC2CCCC(C1)N2C(=O)c1cnc[nH]1)c1ccccn1 |
Cc1ncc(C(=O)N2C3CCCC2CC(NC(=O)c2ccc(C#N)cn2)C3)n1C | CP000179589759 | null | O=C(NC1CC2CCCC(C1)N2C(=O)c1cnc[nH]1)c1ccccn1 |
O=C(Cc1cncnc1)N1CCC(Nc2cnc(F)cn2)C(F)(F)CC1 | CP001725012151 | -26.4 | O=C(Cc1cncnc1)N1CCCC(Nc2cnccn2)CC1 |
O=C(NCCC1(O)CN(C(=O)Cn2cnnc2)C1)C1=CCCO1 | CP003506625600 | -11.92 | O=C(NCCC1CN(C(=O)Cn2cnnc2)C1)C1=CCCO1 |
Cc1nc(CN2CCC(C)C(NC(=O)C3CCc4cc(F)ccc43)C2)co1 | CP001582722985 | -26.95 | O=C(NC1CCCN(Cc2cocn2)C1)C1CCc2ccccc21 |
Cc1cccc(OCC(=O)NC(C)CC2CN(C(=O)C3=CC(C)(C)C3)C2)c1 | CP001777163819 | -24.34 | O=C(COc1ccccc1)NCCC1CN(C(=O)C2=CCC2)C1 |
Cc1cccc(OCC(=O)NC(C)CC2CN(C(=O)C3=CCC3)C2)c1 | CP003117380495 | -22.92 | O=C(COc1ccccc1)NCCC1CN(C(=O)C2=CCC2)C1 |
CCc1nc(N)nc(N(C)C2CN(C(=O)C(OC)C3CC3)C2)n1 | CP002912583204 | -25.64 | O=C(CC1CC1)N1CC(Nc2ncncn2)C1 |
CC(C)(C)c1nc(N)nc(NC2CN(C(=O)CC3(C)CC3(Cl)Cl)C2)n1 | CP002454475108 | -25.1 | O=C(CC1CC1)N1CC(Nc2ncncn2)C1 |
CCN1CC(C(=O)NCC2CCCCN2C(=O)C2Cc3ccccc32)CCC1=O | CP000344396347 | -20.64 | O=C1CCC(C(=O)NCC2CCCCN2C(=O)C2Cc3ccccc32)CN1 |
O=C1CCC(C(=O)NCC2CCCCN2C(=O)C2Cc3ccc(F)cc32)CN1 | CP001128302628 | -20.51 | O=C1CCC(C(=O)NCC2CCCCN2C(=O)C2Cc3ccccc32)CN1 |
Cn1nnnc1N1CC[C@H](NC(=O)c2cnc3[nH]ccc3n2)C1 | CP002903471733 | -24.19 | O=C(N[C@H]1CCN(c2nnn[nH]2)C1)c1cnc2[nH]ccc2n1 |
O=C(c1cccc(=O)[nH]1)N1CCN(C(=O)c2nc(C3CC3)cs2)CC(O)C1 | CP002031099716 | -17.1 | O=C(c1cccc(=O)[nH]1)N1CCCN(C(=O)c2nc(C3CC3)cs2)CC1 |
CC(C)CN1CCC(C(=O)N[C@H]2CCN(C(=O)CC3COC(=O)C3)C2)CC1 | CP002263645108 | -16.38 | O=C1CC(CC(=O)N2CC[C@H](NC(=O)C3CCNCC3)C2)CO1 |
CC(C)(C(=O)N1CC(COc2ccccc2)C1)n1cnnn1 | CP001668218439 | -23.97 | O=C(Cn1cnnn1)N1CC(COc2ccccc2)C1 |
CN(CCOCCN(C)C(=O)C1CC1(F)F)C(=O)CCC1CC1(C)C | CP003251502067 | -19.74 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CN(CCOCCN(C)C(=O)C1(C(F)(F)F)CC1)C(=O)CCC1CC1(C)C | CP001615816709 | -18.27 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CC(CC(=O)N(C)CCOCCN(C)C(=O)C1CC1F)C1CC1 | CP003354306217 | -18.25 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CN(CCOCCN(C)C(=O)C1(CO)CC1)C(=O)CC(C)(O)C1CC1 | CP003251327201 | -17.15 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CN(CCOCCNC(=O)CC(O)C1CC1)C(=O)C1(Cl)CC1 | CP003185698799 | -14.4 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CC(C)=CC1C(C(=O)N(C)CCOCCNC(=O)CCC2(C)CC2)C1(C)C | CP001838161145 | -14.13 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CC(CC(=O)NCCOCCN(C)C(=O)C1(CF)CC1)C1CC1 | CP003497544194 | -14.01 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CN(C)C(=O)C1(C(=O)N(C)CCOCCNC(=O)CCC2CC2(F)F)CC1 | CP001839249220 | -12.89 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CNC(=O)C1(C(=O)NCCOCCN(C)C(=O)CC(O)C2CC2)CC1 | CP003065176408 | -12.65 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CN(CCOCCNC(=O)CCC1CC1(C)C)C(=O)C1(C(N)=O)CC1 | CP003065751605 | -12.26 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CN(CCOCCNC(=O)CCC1CC1)C(=O)C1(F)CC1 | CP001304191308 | -11.65 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CN(CCOCCNC(=O)C(F)CC1CC1)C(=O)C1CC1(F)F | CP003497689388 | -8.41 | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CN(CCOCCNC(=O)CCC1(C)CC1)C(=O)C1CC1(Cl)Cl | CP003497552332 | null | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CCC1(C(=O)N(C)CCOCCN(C)C(=O)CC(C)C2CC2)CC1 | CP003141230699 | null | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CN(CCOCCN(C)C(=O)C1(F)C(C)(C)C1(C)C)C(=O)CC(C)(C)C1CC1 | CP000557082448 | null | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CN(CCOCCNC(=O)C1CC1F)C(=O)CC(C)(C)C1CC1 | CP003497669488 | null | O=C(CCC1CC1)NCCOCCNC(=O)C1CC1 |
CCn1ccc(C(=O)N[C@H]2[C@@H]3CN(C(=O)CCN4CCOC4=O)C[C@@H]32)n1 | CP002975591118 | -19.61 | O=C(N[C@H]1[C@@H]2CN(C(=O)CCN3CCOC3=O)C[C@@H]21)c1cc[nH]n1 |
Cc1cnc(N2CCCC(CCNC(=O)c3ccc(Cl)cn3)CC2)nc1C | CP001463584802 | -29.39 | O=C(NCCC1CCCN(c2ncccn2)CC1)c1ccccn1 |
Cc1cccnc1C(=O)NCCC1CCCN(c2ncc(F)cn2)CC1 | CP002226083512 | -28.79 | O=C(NCCC1CCCN(c2ncccn2)CC1)c1ccccn1 |
CN1C(C)(CNC(=O)C(=O)NCc2ccco2)CCS1(=O)=O | CP002185784147 | -18.85 | O=C(NCc1ccco1)C(=O)NCC1CCS(=O)(=O)N1 |
COCCN1CC(C(=O)NC[C@H]2CCCN2C(=O)C2CCC3(C2)N=N3)CC1=O | CP000601382573 | -14.21 | O=C1CC(C(=O)NC[C@H]2CCCN2C(=O)C2CCC3(C2)N=N3)CN1 |
COC(=O)[C@@H]1[C@@H](C)OCCN1C(=O)C1c2c[nH]nc2CN1C(=O)OC(C)(C)C | CP000389677350 | null | O=C(C1NCc2n[nH]cc21)N1CCOCC1 |
CC1=CCC(C(=O)N2CC3(CCC3)CC2CNC(=O)C=Cc2ccnn2C)CC1 | CP000106603655 | -25.02 | O=C(C=Cc1ccn[nH]1)NCC1CC2(CCC2)CN1C(=O)C1CC=CCC1 |
CC1CC(C)CC(S(=O)(=O)N2CCn3c(nnc3-c3cn(C)cn3)C2)C1 | CP001278923497 | -20.46 | O=S(=O)(C1CCCCC1)N1CCn2c(nnc2-c2c[nH]cn2)C1 |
Cc1ncc(C(=O)N2CC[C@@H]3CN(c4ncc5ccsc5n4)C[C@@H]3CC2)o1 | CP001440698487 | null | O=C(c1cnco1)N1CC[C@@H]2CN(c3ncc4ccsc4n3)C[C@@H]2CC1 |
Cn1c(C(=O)NCc2cnn(-c3ccccc3)n2)ccc1C1CCCCN1 | CP000519147583 | -26.51 | O=C(NCc1cnn(-c2ccccc2)n1)c1ccc(C2CCCCN2)[nH]1 |
CCCCc1noc(CN2CCOC(C)(CNC(=O)C3CCC(O)CC3)C2)n1 | CP000495277192 | -20.06 | O=C(NCC1CN(Cc2ncno2)CCO1)C1CCCCC1 |
CC(C)c1noc(CN2CCOC(C)(CNC(=O)C3CCCCC3)C2)n1 | CP001733406948 | -19.27 | O=C(NCC1CN(Cc2ncno2)CCO1)C1CCCCC1 |
Cc1cnn(CCC(=O)N2CC(OCCNC(=O)c3cscc3Cl)C2)c1 | CP002568358273 | -22.02 | O=C(NCCOC1CN(C(=O)CCn2cccn2)C1)c1ccsc1 |
CN(C[C@@H]1CCCCN1C(=O)CCCC1CC1)C(=O)Cc1ccncc1Cl | CP001617794368 | -19.7 | O=C(Cc1ccncc1)NC[C@@H]1CCCCN1C(=O)CCCC1CC1 |
O=C(CC(=O)N1CCC(NC(=O)CCCc2cccs2)C(O)C1)NC1CC1 | CP001620495931 | -18.82 | O=C(CCCc1cccs1)NC1CCN(C(=O)CC(=O)NC2CC2)CC1 |
O=C(NCC1CCCN1c1cc(O)ncn1)c1cnc2c(c1)COCC2 | CP002047915886 | -27.32 | O=C(NCC1CCCN1c1ccncn1)c1cnc2c(c1)COCC2 |
CC1(CNC(=O)c2cnc3c(c2)COCC3)CCCN1c1cc(C(N)=O)ncn1 | CP000281157684 | -27.05 | O=C(NCC1CCCN1c1ccncn1)c1cnc2c(c1)COCC2 |
O=C1NC[C@@H](C(=O)NCC2CCN(C(=O)c3cncc4[nH]ccc34)C23CC3)N1 | CP001250392732 | -17.35 | O=C1NC[C@@H](C(=O)NCC2CCN(C(=O)c3cncc4[nH]ccc34)C23CC3)N1 |
C=CCC1(C(=O)N2CCCC(C(=O)NCCNC(=O)Cn3ncnn3)C2)CC1 | CP001239692934 | -5.32 | O=C(Cn1ncnn1)NCCNC(=O)C1CCCN(C(=O)C2CC2)C1 |
CC1CC(NC(=O)c2cccc(OCC3CC3)c2)CN1C(=O)Cn1cnc(N)n1 | CP000175198803 | -24.26 | O=C(NC1CCN(C(=O)Cn2cncn2)C1)c1cccc(OCC2CC2)c1 |
CC(C)C(CNC(=O)c1cc(=O)[nH]c(C2CC2)n1)NC(=O)[C@H]1CCC(=O)N1 | CP002090711431 | 7.33 | O=C1CC[C@H](C(=O)NCCNC(=O)c2cc(=O)[nH]c(C3CC3)n2)N1 |
Cc1cnsc1C(=O)NCC1CN(C(=O)C2(c3cccnc3)CC2)CC1C | CP001998951238 | -22.07 | O=C(NCC1CCN(C(=O)C2(c3cccnc3)CC2)C1)c1ccns1 |
CON=Cc1ccc(C(=O)N[C@@H]2CCN(C(=O)c3ccc4ccoc4c3)C2)cc1 | CP000354877152 | -21.72 | O=C(N[C@@H]1CCN(C(=O)c2ccc3ccoc3c2)C1)c1ccccc1 |
COc1ccc(C(=O)NCC2CCCCN(C(=O)CC3CC3)C2)nn1 | CP003106793299 | -23.02 | O=C(NCC1CCCCN(C(=O)CC2CC2)C1)c1cccnn1 |
Cc1ccc(C(=O)NCC2CCCCN(C(=O)CC3(CO)CC3)C2)nn1 | CP002640584285 | -19.04 | O=C(NCC1CCCCN(C(=O)CC2CC2)C1)c1cccnn1 |
CC1CCN(C(=O)CCC2NC(=O)NC2=O)CC1NC(=O)CC1=CCCCC1 | CP000895909200 | -12.09 | O=C(CC1=CCCCC1)NC1CCCN(C(=O)CCC2NC(=O)NC2=O)C1 |
Cc1nnnn1CC(=O)NCC1CN(C(=O)CCF)CC12CCOCC2 | CP002360305831 | -5.61 | O=C(Cn1cnnn1)NCC1CNCC12CCOCC2 |
CCCC=CC(=O)N1CC(CNC(=O)Cn2nnnc2C)C2(CCOCC2)C1 | CP000644243047 | -3.54 | O=C(Cn1cnnn1)NCC1CNCC12CCOCC2 |
CC[C@@H](C(=O)N1CC(CNC(=O)Cn2cnnn2)C2(CCOCC2)C1)N(C)C | CP000644170980 | -1.45 | O=C(Cn1cnnn1)NCC1CNCC12CCOCC2 |
O=C1COc2ccc(C(=O)NCC3(CNc4ncc(F)cn4)CCC3)cc2N1 | CP000440287862 | -28.36 | O=C1COc2ccc(C(=O)NCC3(CNc4ncccn4)CCC3)cc2N1 |
Cc1cccc(C(=O)NCCC(C)N(C)C(=O)C2Cc3ccccc3CO2)n1 | CP000735125008 | -28.2 | O=C(NCCCNC(=O)C1Cc2ccccc2CO1)c1ccccn1 |
Cc1cccnc1C(=O)N(CCCNC(=O)C1Cc2ccccc2CO1)C(C)C | CP000351117990 | -25.42 | O=C(NCCCNC(=O)C1Cc2ccccc2CO1)c1ccccn1 |
CN(CCCNC(=O)C1Cc2ccccc2CO1)C(=O)c1cc(C(N)=O)ccn1 | CP000155735680 | -24.37 | O=C(NCCCNC(=O)C1Cc2ccccc2CO1)c1ccccn1 |
CC=CC=CC(=O)N1CCOCC(CNC(=O)CC2NC(=O)NC2=O)C1 | CP002603817339 | -25.28 | O=C(CC1NC(=O)NC1=O)NCC1CNCCOC1 |
CCC(CC)(CO)C(=O)N1CCOCC(CNC(=O)CC2NC(=O)NC2=O)C1 | CP000750670789 | null | O=C(CC1NC(=O)NC1=O)NCC1CNCCOC1 |
Cc1ncc(C(=O)NCC2(C)CCCN2C(=O)c2cnc3[nH]ccc3c2)o1 | CP001652386982 | -21.1 | O=C(NCC1CCCN1C(=O)c1cnc2[nH]ccc2c1)c1cnco1 |
Cc1ncc(C(=O)NCC2C(C)CCN2C(=O)c2cnc3[nH]ccc3c2)o1 | CP001758113836 | -18.72 | O=C(NCC1CCCN1C(=O)c1cnc2[nH]ccc2c1)c1cnco1 |
O=C(NCC1CCN1C(=O)c1cnc2cccnn12)C1Cc2cccnc2C1 | CP001252713747 | -26.52 | O=C(NCC1CCN1C(=O)c1cnc2cccnn12)C1Cc2cccnc2C1 |
Nc1ccc(Cl)cc1C(=O)NC1(CNC(=O)C2CC3(CCOCC3)C2)CC1 | CP002201341203 | -15.29 | O=C(NC1(CNC(=O)C2CC3(CCOCC3)C2)CC1)c1ccccc1 |
CCC1(C(=O)NC2CCC(NC(=O)CC3COCCO3)CC2)CCC1 | CP003313727738 | -16.77 | O=C(CC1COCCO1)NC1CCC(NC(=O)C2CCC2)CC1 |
CN(C(=O)CC1COCCO1)C1CCC(NC(=O)C2(N(C)C)CCC2)CC1 | CP001982392669 | -14.1 | O=C(CC1COCCO1)NC1CCC(NC(=O)C2CCC2)CC1 |
CCn1c(=O)[nH]c2cc(C(=O)OCCC3CCOC3)ccc2c1=O | CP001907210446 | -38.14 | O=C(OCCC1CCOC1)c1ccc2c(=O)[nH]c(=O)[nH]c2c1 |
Cc1cccc2c1OC(C(=O)N(C)CCNC(=O)CC(C1CCC1)C1CCC1)C2 | CP000349558952 | -11.23 | O=C(CC(C1CCC1)C1CCC1)NCCNC(=O)C1Cc2ccccc2O1 |
Cc1nnc(NC2CN(C(=O)c3cncc(Cl)n3)Cc3ccccc32)o1 | CP001727225010 | -20.05 | O=C(c1cnccn1)N1Cc2ccccc2C(Nc2nnco2)C1 |
O=C(CCCC(F)(F)F)NC12CCCC1N(c1ccc3nccnc3n1)CC2 | CP000418520877 | -22.01 | c1cnc2nc(N3CCC4CCCC43)ccc2n1 |
CCCC(C)CC(=O)NC12CCCC1N(c1ccc3nccnc3n1)CC2 | CP001354757302 | -21.7 | c1cnc2nc(N3CCC4CCCC43)ccc2n1 |
CC(C)CC(=O)NC12CCCC1N(c1ccc3nccnc3n1)CC2 | CP002404810073 | -21.69 | c1cnc2nc(N3CCC4CCCC43)ccc2n1 |
CC(C)OCC(=O)NC12CCCC1N(c1ccc3nccnc3n1)CC2 | CP001923622306 | -21.01 | c1cnc2nc(N3CCC4CCCC43)ccc2n1 |
CC(=O)NC12CCCC1N(c1ccc3nccnc3n1)CC2 | CP003472112074 | -18.18 | c1cnc2nc(N3CCC4CCCC43)ccc2n1 |
COCC(=O)N(C)CC(=O)NC12CCCC1N(c1ccc3nccnc3n1)CC2 | CP000236403943 | -13.46 | c1cnc2nc(N3CCC4CCCC43)ccc2n1 |
CCc1nc(CNC(=O)NCCCn2c(C)cc3ccccc32)cs1 | CP001563026373 | -32.56 | O=C(NCCCn1ccc2ccccc21)NCc1cscn1 |
CC(COCC(=O)NCC1(CCNC(=O)C23CC(C2)C3)CC1)c1ccccc1 | CP000638110930 | -24.84 | O=C(COCCc1ccccc1)NCC1(CCNC(=O)C23CC(C2)C3)CC1 |
CCc1cc(C(=O)N[C@H]2CCN(C(=O)c3cnc4c(n3)CCCC4)C2)cc(=O)[nH]1 | CP000371921686 | -23.41 | O=C(N[C@H]1CCN(C(=O)c2cnc3c(n2)CCCC3)C1)c1cc[nH]c(=O)c1 |
Cc1nn(C2CCC2)cc1C(=O)NC[C@H]1CCCN1C(=O)c1cc(C#N)oc1C | CP000148544254 | -23.95 | O=C(NC[C@H]1CCCN1C(=O)c1ccoc1)c1cnn(C2CCC2)c1 |
Cc1oc(C)c(C(=O)N2CCC[C@@H]2CN(C)C(=O)c2cnn(C3CCC3)c2)c1C | CP000137851139 | -22.05 | O=C(NC[C@H]1CCCN1C(=O)c1ccoc1)c1cnn(C2CCC2)c1 |
CC(CNC(=O)c1coc(=O)[nH]1)N(C)C(=O)c1ccccc1-n1cnnn1 | CP001950228265 | -21.37 | O=C(NCCNC(=O)c1ccccc1-n1cnnn1)c1coc(=O)[nH]1 |
O=C(Cn1cnnc1)NCCC1CCCCN1c1nc(=O)c2cn[nH]c2[nH]1 | CP001459380094 | -14.2 | O=C(Cn1cnnc1)NCCC1CCCCN1c1nc(=O)c2cn[nH]c2[nH]1 |
O=C(CCN1C(=O)CCC1=O)N[C@H]1CCN(C(=O)c2nccc3ncccc23)C1 | CP000371881539 | -28.83 | O=C(CCN1C(=O)CCC1=O)N[C@H]1CCN(C(=O)c2nccc3ncccc23)C1 |
CC1(C)C(C(=O)NCCC2CCCN(C(=O)C3COC(=O)O3)CC2)C1(C)C | CP001774554532 | -10.63 | O=C1OCC(C(=O)N2CCCC(CCNC(=O)C3CC3)CC2)O1 |
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