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6QE
6QE
Name:~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide
Formula:C22 H22 F2 N2 O4 S
SMILES:Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3
InChi:InChI=1S/C22H22F2N2O4S/c1-14-20(19(30-26-14)13-29-18-5-3-4-17(23)21(18)24)16-8-6-15(7-9-16)12-25-31(27,28)22(2)10-11-22/h3-9,25H,10-13H2,1-2H3
Definition date:2016-06-03
Last modified:2016-12-02
Release date:2016-12-07
Identifier:~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide
6QG
6QG
Name:3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione
Formula:C21 H22 N2 O4 S
SMILES:Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3
InChi:InChI=1S/C21H22N2O4S/c1-15-21-18-9-7-17(8-10-18)13-22-28(24,25)11-3-5-16-4-2-6-19(12-16)26-14-20(21)27-23-15/h2,4,6-10,12,22H,3,5,11,13-14H2,1H3
Definition date:2016-06-03
Last modified:2016-12-02
Release date:2016-12-07
AUL
AUL
Name:2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)
Formula:C24 H42 N3 O16 P3
SMILES:O=C(CCCCCCCCCO)NCCC[C@H]=CC=1C(NC(N(C=1)C2OC(C(C2)O)COP(OP(O)(=O)OP(O)(O)=O)(O)=O)=O)=O
InChi:InChI=1S/C24H42N3O16P3/c28-14-10-5-3-1-2-4-8-12-21(30)25-13-9-6-7-11-18-16-27(24(32)26-23(18)31)22-15-19(29)20(41-22)17-40-45(36,37)43-46(38,39)42-44(33,34)35/h7,11,16,19-20,22,28-29H,1-6,8-10,12-15,17H2,(H,25,30)(H,36,37)(H,38,39)(H,26,31,32)(H2,33,34,35)/b11-7+/t19-,20+,22+/m0/s1
Definition date:2016-03-17
Last modified:2016-12-02
Release date:2016-12-07
Identifier:2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)
73M
73M
Name:bis(azanyl)-chloranyl-oxidanyl-platinum
Formula:Cl H5 N2 O Pt
SMILES:N[Pt](N)(O)Cl
InChi:InChI=1S/ClH.2H2N.H2O.Pt/h1H
Definition date:2016-08-19
Last modified:2016-12-02
Release date:2016-12-07
Identifier:bis(azanyl)-chloranyl-oxidanyl-platinum
79K
79K
Name:Vercirnon
Formula:C22 H21 Cl N2 O4 S
SMILES:CC(C)(C)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Cl)cc2C(=O)c3cc[n+]([O-])cc3
InChi:InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
Definition date:2016-09-16
Last modified:2016-12-02
Release date:2016-12-07
Identifier:4-~{tert}-butyl-~{N}-[4-chloranyl-2-(1-oxidanidylpyridin-1-ium-4-yl)carbonyl-phenyl]benzenesulfonamide
PZG
PZG
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(3-methyl-1~{H}-pyrazol-4-yl)phosphinic acid
Formula:C14 H18 N7 O7 P
SMILES:Cc1n[nH]cc1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N
InChi:InChI=1S/C14H18N7O7P/c1-5-7(2-17-20-5)29(25,26)27-3-6-9(22)10(23)13(28-6)21-4-16-8-11(21)18-14(15)19-12(8)24/h2,4,6,9-10,13,22-23H,3H2,1H3,(H,17,20)(H,25,26)(H3,15,18,19,24)/t6-,9-,10-,13-/m1/s1
Definition date:2016-01-05
Last modified:2016-12-02
Release date:2016-12-07
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(3-methyl-1~{H}-pyrazol-4-yl)phosphinic acid
S72
S72
Name:1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
Formula:C29 H35 F N6 O3
SMILES:Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(F)cc4)CC(=O)NC
InChi:InChI=1S/C29H35FN6O3/c1-20-28(33-34-36(20)18-22-6-4-3-5-7-22)29(39)32-25-14-10-21(11-15-25)16-27(38)35(19-26(37)31-2)17-23-8-12-24(30)13-9-23/h3-9,12-13,21,25H,10-11,14-19H2,1-2H3,(H,31,37)(H,32,39)/t21-,25+
Definition date:2016-03-24
Last modified:2016-11-25
Release date:2016-11-30
Identifier:1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
9NU
9NU
Name:(2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide
Formula:C32 H40 N6 O5
SMILES:CNC(=O)[CH]1C[CH](CN1C(=O)c2ccccc2)NC(=O)[CH](NC(=O)c3ccc(Cn4cccn4)cc3)[CH](C)OC(C)(C)C
InChi:InChI=1S/C32H40N6O5/c1-21(43-32(2,3)4)27(36-28(39)23-14-12-22(13-15-23)19-37-17-9-16-34-37)30(41)35-25-18-26(29(40)33-5)38(20-25)31(42)24-10-7-6-8-11-24/h6-17,21,25-27H,18-20H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t21-,25+,26+,27+/m1/s1
Definition date:2016-03-22
Last modified:2016-11-25
Release date:2016-11-30
Identifier:(2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide
SF5
SF5
Name:methyl 4-({5-[(3R)-1-(hydroxyamino)-1-oxoheptan-3-yl]-1,2,4-oxadiazol-3-yl}methyl)benzoate
Formula:C18 H23 N3 O5
SMILES:N(C(CC(c1onc(n1)Cc2ccc(cc2)C(=O)OC)CCCC)=O)O
InChi:InChI=1S/C18H23N3O5/c1-3-4-5-14(11-16(22)20-24)17-19-15(21-26-17)10-12-6-8-13(9-7-12)18(23)25-2/h6-9,14,24H,3-5,10-11H2,1-2H3,(H,20,22)/t14-/m1/s1
Definition date:2016-04-19
Last modified:2016-11-25
Release date:2016-11-30
Identifier:methyl 4-({5-[(3R)-1-(hydroxyamino)-1-oxoheptan-3-yl]-1,2,4-oxadiazol-3-yl}methyl)benzoate
SF7
SF7
Name:(3R)-3-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyheptanamide
Formula:C16 H20 F N3 O3
SMILES:O=C(CC(c1nc(no1)Cc2ccc(cc2)F)CCCC)NO
InChi:InChI=1S/C16H20FN3O3/c1-2-3-4-12(10-15(21)19-22)16-18-14(20-23-16)9-11-5-7-13(17)8-6-11/h5-8,12,22H,2-4,9-10H2,1H3,(H,19,21)/t12-/m1/s1
Definition date:2016-04-20
Last modified:2016-11-25
Release date:2016-11-30
Identifier:(3R)-3-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyheptanamide
EEH
EEH
Name:N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide
Formula:C33 H40 N4 O4 S
SMILES:CNC(=O)CN1CCN([CH](Cc2ccccc2)C1=O)C(=O)C[CH]3CC[CH](CC3)NC(=O)Cc4sc5ccccc5c4C
InChi:InChI=1S/C33H40N4O4S/c1-22-26-10-6-7-11-28(26)42-29(22)20-30(38)35-25-14-12-24(13-15-25)19-32(40)37-17-16-36(21-31(39)34-2)33(41)27(37)18-23-8-4-3-5-9-23/h3-11,24-25,27H,12-21H2,1-2H3,(H,34,39)(H,35,38)/t24-,25+,27-/m0/s1
Definition date:2016-03-22
Last modified:2016-11-25
Release date:2016-11-30
Identifier:N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide
9CV
9CV
Name:5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
Formula:C30 H31 F N6 O2
SMILES:CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4ccc(F)c(Oc5ccccc5)c4)c1
InChi:InChI=1S/C30H31FN6O2/c1-32-30(38)22-18-26(34-19-21-10-11-25(31)27(17-21)39-24-7-3-2-4-8-24)29(35-20-22)36-23-12-15-37(16-13-23)28-9-5-6-14-33-28/h2-11,14,17-18,20,23,34H,12-13,15-16,19H2,1H3,(H,32,38)(H,35,36)
Definition date:2016-03-24
Last modified:2016-11-25
Release date:2016-11-30
Identifier:5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
3LF
3LF
Name:3-(3,4,5-trimethoxyphenyl)propanoic acid
Formula:C12 H16 O5
SMILES:O=C(O)CCc1cc(OC)c(OC)c(OC)c1
InChi:InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
Definition date:2014-09-12
Last modified:2016-11-25
Release date:2016-11-30
Identifier:3-(3,4,5-trimethoxyphenyl)propanoic acid
54P
54P
Name:3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol
Formula:C16 H18 Cl N O
SMILES:C(NCc1cc(Cl)c(cc1)c2ccccc2)CCO
InChi:InChI=1S/C16H18ClNO/c17-16-11-13(12-18-9-4-10-19)7-8-15(16)14-5-2-1-3-6-14/h1-3,5-8,11,18-19H,4,9-10,12H2
Definition date:2015-07-23
Last modified:2016-11-25
Release date:2016-11-30
Identifier:3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol
54R
54R
Name:N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide
Formula:C18 H21 Cl N2 O
SMILES:C(C)(NCCCNCc1ccc(c(c1)Cl)c2ccccc2)=O
InChi:InChI=1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22)
Definition date:2015-07-24
Last modified:2016-11-25
Release date:2016-11-30
Identifier:N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide
551
551
Name:methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
Formula:C20 H23 Cl N2 O3
SMILES:C(=O)(CC(=O)NCCCNCc1cc(c(cc1)c2ccccc2)Cl)OC
InChi:InChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)
Definition date:2015-07-27
Last modified:2016-11-25
Release date:2016-11-30
Identifier:methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
6DB
6DB
Name:octopine
Formula:C9 H18 N4 O4
SMILES:O=C(O)C(NC(C(O)=O)CCCNC(=N)N)C
InChi:InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1
Definition date:2016-03-17
Last modified:2016-11-25
Release date:2016-11-30
Identifier:N~2~-[(1R)-1-carboxyethyl]-L-arginine
6DK
6DK
Name:9,9,9-tris(fluoranyl)-8,8-bis(oxidanyl)-~{N}-phenyl-nonanamide
Formula:C15 H20 F3 N O3
SMILES:OC(O)(CCCCCCC(=O)Nc1ccccc1)C(F)(F)F
InChi:InChI=1S/C15H20F3NO3/c16-15(17,18)14(21,22)11-7-2-1-6-10-13(20)19-12-8-4-3-5-9-12/h3-5,8-9,21-22H,1-2,6-7,10-11H2,(H,19,20)
Definition date:2016-03-24
Last modified:2016-11-25
Release date:2016-11-30
Identifier:9,9,9-tris(fluoranyl)-8,8-bis(oxidanyl)-~{N}-phenyl-nonanamide
6HM
6HM
Name:[([1,1'-biphenyl]-2-yl)methyl]propanedioic acid
Formula:C16 H14 O4
SMILES:c2ccc(c1ccccc1)c(CC(C(O)=O)C(O)=O)c2
InChi:InChI=1S/C16H14O4/c17-15(18)14(16(19)20)10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18)(H,19,20)
Definition date:2016-04-12
Last modified:2016-11-25
Release date:2016-11-30
Identifier:[([1,1'-biphenyl]-2-yl)methyl]propanedioic acid
6JT
6JT
Name:(3R)-3-{3-[(1-benzofuran-3-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyclopentyl-N-hydroxybutanamide
Formula:C20 H23 N3 O4
SMILES:N(C(CC(c1nc(no1)Cc2c3c(oc2)cccc3)CC4CCCC4)=O)O
InChi:InChI=1S/C20H23N3O4/c24-19(22-25)11-14(9-13-5-1-2-6-13)20-21-18(23-27-20)10-15-12-26-17-8-4-3-7-16(15)17/h3-4,7-8,12-14,25H,1-2,5-6,9-11H2,(H,22,24)/t14-/m1/s1
Definition date:2016-04-19
Last modified:2016-11-25
Release date:2016-11-30
Identifier:(3R)-3-{3-[(1-benzofuran-3-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyclopentyl-N-hydroxybutanamide
6JU
6JU
Name:2-(3-benzyl-5-bromo-1H-indol-1-yl)-N-hydroxyacetamide
Formula:C17 H15 Br N2 O2
SMILES:c1(cn(c2c1cc(cc2)Br)CC(=O)NO)Cc3ccccc3
InChi:InChI=1S/C17H15BrN2O2/c18-14-6-7-16-15(9-14)13(8-12-4-2-1-3-5-12)10-20(16)11-17(21)19-22/h1-7,9-10,22H,8,11H2,(H,19,21)
Definition date:2016-04-20
Last modified:2016-11-25
Release date:2016-11-30
Identifier:2-(3-benzyl-5-bromo-1H-indol-1-yl)-N-hydroxyacetamide
JDD
JDD
Name:N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide
Formula:C24 H28 N6 O2
SMILES:CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc(cc3)n4cccn4
InChi:InChI=1S/C24H28N6O2/c1-25-23(31)18-29(20-10-15-28(16-11-20)22-5-2-3-12-26-22)24(32)17-19-6-8-21(9-7-19)30-14-4-13-27-30/h2-9,12-14,20H,10-11,15-18H2,1H3,(H,25,31)
Definition date:2016-03-22
Last modified:2016-11-25
Release date:2016-11-30
Identifier:N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide
6WZ
6WZ
Name:1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
Formula:C23 H22 F4 N4 O3
SMILES:C[CH]1CN(CCN1CC(F)(F)F)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
InChi:InChI=1S/C23H22F4N4O3/c1-14-11-29(8-9-30(14)13-23(25,26)27)21(33)17-10-15(6-7-18(17)24)12-31-19-5-3-2-4-16(19)20(32)28-22(31)34/h2-7,10,14H,8-9,11-13H2,1H3,(H,28,32,34)/t14-/m1/s1
Definition date:2016-07-12
Last modified:2016-11-25
Release date:2016-11-30
Identifier:1-[[4-fluoranyl-3-[(3~{R})-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
7C4
7C4
Name:(2~{S})-~{N}-[(2~{R})-1-[[(3~{S},6~{S},8~{S},12~{S},13~{R},16~{S},17~{R},20~{S},23~{S})-13-[(2~{S})-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-12-oxidanyl-2,5,7,10,15,19,22-heptakis(oxidanylidene)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{N}-methyl-1-[(2~{S})-2-oxidanylpropanoyl]pyrrolidine-2-carboxamide
Formula:C57 H89 N7 O15
SMILES:CC[CH](C)[CH]1NC(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)[CH]2CCCN2C(=O)[CH](C)O)[CH](C)OC(=O)[CH](Cc3ccc(OC)cc3)N(C)C(=O)[CH]4CCCN4C(=O)[CH](CC(C)C)NC(=O)[CH](C)C(=O)[CH](OC(=O)C[CH]1O)C(C)C
InChi:InChI=1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1
Definition date:2016-10-03
Last modified:2016-11-25
Release date:2016-11-30
Identifier:(2~{S})-~{N}-[(2~{R})-1-[[(3~{S},6~{S},8~{S},12~{S},13~{R},16~{S},17~{R},20~{S},23~{S})-13-[(2~{S})-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-12-oxidanyl-2,5,7,10,15,19,22-heptakis(oxidanylidene)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{N}-methyl-1-[(2~{S})-2-oxidanylpropanoyl]pyrrolidine-2-carboxamide
7H0
7H0
Name:7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
Formula:C15 H13 Cl F3 N5 O2 S
SMILES:C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cn3c(Cl)cc(n3)C(F)(F)F)NCC
InChi:InChI=1S/C15H13ClF3N5O2S/c1-3-20-13(26)12-7(2)27-14-21-8(4-11(25)24(12)14)6-23-10(16)5-9(22-23)15(17,18)19/h4-5H,3,6H2,1-2H3,(H,20,26)
Definition date:2016-10-24
Last modified:2016-11-25
Release date:2016-11-30
Identifier:7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

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