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96S

96S
Name:	1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one
Formula:	C20 H19 Cl2 N5 O2
SMILES:	Clc4c(CC=3N(C(=O)N(Cc2nc1c(nc(cc1)Cl)n2)C=3)CC)ccc(c4)OC
InChi:	InChI=1S/C20H19Cl2N5O2/c1-3-27-13(8-12-4-5-14(29-2)9-15(12)21)10-26(20(27)28)11-18-23-16-6-7-17(22)24-19(16)25-18/h4-7,9-10H,3,8,11H2,1-2H3,(H,23,24,25)
Definition date:	2017-04-04
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one

9CO

9CO
Name:	[CoBr(appy)-Biot]Br
Formula:	C39 H40 Co N8 O4 S
SMILES:	O.[Co].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCO[C](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7
InChi:	InChI=1S/C39H40N8O3S.Co.H2O/c48-36(20-2-1-16-32-37-31(26-51-32)46-38(49)47-37)43-24-11-25-50-39(33-17-5-8-23-42-33,34-18-9-14-29(44-34)27-12-3-6-21-40-27)35-19-10-15-30(45-35)28-13-4-7-22-41-28
Definition date:	2018-02-21
Last modified:	2019-03-08
Release date:	2019-03-13

9F6

9F6
Name:	(2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one
Formula:	C14 H11 N O2
SMILES:	Oc1ccccc1C(=O)[C@H]=[C@H]c2cnccc2
InChi:	InChI=1S/C14H11NO2/c16-13-6-2-1-5-12(13)14(17)8-7-11-4-3-9-15-10-11/h1-10,16H/b8-7+
Definition date:	2018-03-14
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	(2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one

9KF

9KF
Name:	ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
Formula:	C18 H18 O3
SMILES:	CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2
InChi:	InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/t13-/m0/s1
Definition date:	2018-05-21
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate

9X0

9X0
Name:	N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide
Formula:	C17 H19 N O3
SMILES:	c13c(cccc1)C(=O)C=C(C(NCC2CCCCC2)=O)O3
InChi:	InChI=1S/C17H19NO3/c19-14-10-16(21-15-9-5-4-8-13(14)15)17(20)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,18,20)
Definition date:	2018-08-22
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide

9Y5

9Y5
Name:	1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
Formula:	C16 H12 Cl N3 O2 S
SMILES:	Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34
InChi:	InChI=1S/C16H12ClN3O2S/c1-10-15-16(20(18-10)12-6-4-5-11(17)9-12)13-7-2-3-8-14(13)23(21,22)19-15/h2-9,19H,1H3
Definition date:	2017-07-31
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide

9Y8

9Y8
Name:	3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
Formula:	C16 H12 F N3 O2 S
SMILES:	CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[S]1(=O)=O
InChi:	InChI=1S/C16H12FN3O2S/c1-20-16-14(10-6-8-11(17)9-7-10)18-19-15(16)12-4-2-3-5-13(12)23(20,21)22/h2-9H,1H3,(H,18,19)
Definition date:	2017-07-31
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide

A7R

A7R
Name:	[[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C20 H28 N5 O15 P2
SMILES:	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]2O
InChi:	InChI=1S/C20H27N5O15P2/c21-12-3-5-25(20(31)23-12)19-16(29)14(27)11(39-19)8-37-42(34,35)40-41(32,33)36-7-10-13(26)15(28)18(38-10)24-4-1-2-9(6-24)17(22)30/h1-6,10-11,13-16,18-19,26-29H,7-8H2,(H5-,21,22,23,30,31,32,33,34,35)/p+1/t10-,11-,13+,14+,15+,16+,18-,19-/m0/s1
Definition date:	2018-10-12
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	[[(2~{S},3~{S},4~{R},5~{S})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

BG0

BG0
Name:	(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile
Formula:	C18 H17 Br N4 O3
SMILES:	COc3cc(C1C(=C(N)Oc2c(N)c(N)ccc12)C#N)cc(c3OC)Br
InChi:	InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1
Definition date:	2019-01-31
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile

H8E

H8E
Name:	benzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate
Formula:	C34 H42 N6 O6
SMILES:	CN(NC(=O)CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3
InChi:	InChI=1S/C34H42N6O6/c1-40(27-17-9-4-10-18-27)39-30(41)21-20-29(38-34(45)46-24-26-15-7-3-8-16-26)32(43)37-28(19-11-12-22-35)31(42)33(44)36-23-25-13-5-2-6-14-25/h2-10,13-18,28-29H,11-12,19-24,35H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,41)/t28-,29-/m0/s1
Definition date:	2018-11-23
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	(phenylmethyl) ~{N}-[(2~{S})-1-[[(3~{S})-7-azanyl-1,2-bis(oxidanylidene)-1-[(phenylmethyl)amino]heptan-3-yl]amino]-5-(2-methyl-2-phenyl-hydrazinyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamate

HH7

HH7
Name:	N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine
Formula:	C12 H13 Cl2 N3 O
SMILES:	N(CCCOc1c(cc(Cl)cc1)Cl)c2nccn2
InChi:	InChI=1S/C12H13Cl2N3O/c13-9-2-3-11(10(14)8-9)18-7-1-4-15-12-16-5-6-17-12/h2-3,5-6,8H,1,4,7H2,(H2,15,16,17)
Definition date:	2018-07-02
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine

HHM

HHM
Name:	N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide
Formula:	C18 H15 Cl2 N3 O
SMILES:	c3(cc(CNC(c1cc(ccc1)Cn2ccnc2)=O)cc(c3)Cl)Cl
InChi:	InChI=1S/C18H15Cl2N3O/c19-16-7-14(8-17(20)9-16)10-22-18(24)15-3-1-2-13(6-15)11-23-5-4-21-12-23/h1-9,12H,10-11H2,(H,22,24)
Definition date:	2018-07-02
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide

HLJ

HLJ
Name:	N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
Formula:	C25 H22 Cl2 F N5 O
SMILES:	N(Cc1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)F)cc(CN3C(=N)N(C)C=C3)c4
InChi:	InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+
Definition date:	2018-07-11
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide

HLM

HLM
Name:	N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
Formula:	C19 H21 Cl N4 O
SMILES:	c2(cc(C(=O)NC(C)c1cccc(c1)Cl)ccc2)CNC3=NCCN3
InChi:	InChI=1S/C19H21ClN4O/c1-13(15-5-3-7-17(20)11-15)24-18(25)16-6-2-4-14(10-16)12-23-19-21-8-9-22-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,25)(H2,21,22,23)/t13-/m0/s1
Definition date:	2018-07-11
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide

HLP

HLP
Name:	5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
Formula:	C9 H8 N2 O3
SMILES:	n1(cncc1)Cc2ccc(C(=O)O)o2
InChi:	InChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)
Definition date:	2018-07-11
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid

HLS

HLS
Name:	3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
Formula:	C20 H23 F N4 O3
SMILES:	N(C(=O)c1cc(c(F)cc1)CNC2=NCCN2)Cc3cc(cc(c3)OC)OC
InChi:	InChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
Definition date:	2018-07-11
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide

C9Z

C9Z
Name:	(9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
Formula:	C35 H34 F N5 O5
SMILES:	COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
InChi:	InChI=1S/C35H34FN5O5/c1-19(2)34-31(32(39-46-34)21-4-8-23(36)9-5-21)22-12-13-37-30(14-22)38-35(44)26-15-25(20-6-10-24(45-3)11-7-20)27-16-40-18-29(42)33(43)28(40)17-41(26)27/h4-15,19,28-29,33,42-43H,16-18H2,1-3H3,(H,37,38,44)/t28-,29+,33-/m0/s1
Definition date:	2017-11-23
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	(9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide

JHN

JHN
Name:	(3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione
Formula:	C24 H28 N6 O3
SMILES:	O=C1C=CC2=C3N1C[CH](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(=O)C=N2
InChi:	InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1
Definition date:	2019-02-26
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	(3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione

J3M

J3M
Name:	(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
Formula:	C30 H29 N O4
SMILES:	c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1
Definition date:	2018-08-06
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid

J3P

J3P
Name:	(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
Formula:	C34 H33 N3 O4
SMILES:	c3(c(nc(c2cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CCCO6)C(OC(C)(C)C)C(=O)O
InChi:	InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)/t32-/m0/s1
Definition date:	2018-08-06
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid

X27

X27
Name:	2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C27 H33 N7 O2
SMILES:	O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
InChi:	InChI=1S/C27H33N7O2/c1-18(2)34-21-9-7-6-8-20(21)26(35)32(4)23-17-28-27(30-25(23)34)29-19-10-11-22(24(16-19)36-5)33-14-12-31(3)13-15-33/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30)
Definition date:	2018-02-26
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

F74

F74
Name:	8-chloro-2'-deoxyguanosine 5'-(dihydrogen phosphate)
Formula:	C10 H13 Cl N5 O7 P
SMILES:	C1(=O)c2c(NC(=N1)N)n(c(n2)Cl)C3CC(C(COP(O)(O)=O)O3)O
InChi:	InChI=1S/C10H13ClN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1
Definition date:	2018-03-08
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	8-chloro-2'-deoxyguanosine 5'-(dihydrogen phosphate)

QCY

QCY
Name:	2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
Formula:	C26 H22 N2 O S2
SMILES:	c45sc(C=Cc3cc(C=[C@H]c2sc1ccccc1[n+]2C)ccc3O)[n+](c4cccc5)C
InChi:	InChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1
Definition date:	2018-10-19
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)

9D0

9D0
Name:	N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Formula:	C23 H30 N4 O2 S
SMILES:	CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
InChi:	InChI=1S/C23H30N4O2S/c1-2-3-4-5-6-7-12-24-13-17-8-10-18(11-9-17)14-25-21(28)19-15-30-23-20(19)22(29)26-16-27-23/h8-11,15-16,24H,2-7,12-14H2,1H3,(H,25,28)(H,26,27,29)
Definition date:	2018-03-16
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide

9D3

9D3
Name:	N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Formula:	C19 H22 N4 O2 S
SMILES:	CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
InChi:	InChI=1S/C19H22N4O2S/c1-3-23(4-2)10-14-7-5-13(6-8-14)9-20-17(24)15-11-26-19-16(15)18(25)21-12-22-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,24)(H,21,22,25)
Definition date:	2018-03-16
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide

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