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EVQ

EVQ
Name:	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide
Formula:	C28 H30 Cl N5 O4
SMILES:	COc1cccc(c1)[CH](C)NC(=O)CN2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
InChi:	InChI=1S/C28H30ClN5O4/c1-17(18-4-3-5-22(12-18)37-2)31-25(35)16-34-15-20-7-6-19(13-23(20)27(34)36)26-24(29)14-30-28(33-26)32-21-8-10-38-11-9-21/h3-7,12-14,17,21H,8-11,15-16H2,1-2H3,(H,31,35)(H,30,32,33)/t17-/m1/s1
Definition date:	2018-04-25
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide

9SK

9SK
Name:	5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
Formula:	C30 H28 F5 N3 O11 S
SMILES:	OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)[CH](O)[CH](OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O
InChi:	InChI=1S/C30H28F5N3O11S/c31-13-1-2-17-12(20(13)34)3-11(28(45)47-17)9-46-27-24(42)19(8-40)49-30(26(27)44)50-29-25(43)22(23(41)18(7-39)48-29)38-6-16(36-37-38)10-4-14(32)21(35)15(33)5-10/h1-6,18-19,22-27,29-30,39-44H,7-9H2/t18-,19-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
Definition date:	2017-07-07
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one

F8V

F8V
Name:	(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
Formula:	C35 H35 F N8 O2 S
SMILES:	O=C(N1CCN(CC1)c2ccc(cc2)c3ncccn3)CN4CC(CC4)(SC)C(=O)Nc7cc6c(c5ccc(cc5)F)nnc6cc7
InChi:	InChI=1S/C35H35FN8O2S/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/t35-/m0/s1
Definition date:	2018-03-16
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide

9GS

9GS
Name:	5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide
Formula:	C29 H33 N5 O4 S
SMILES:	c1(ccc(cc1)CNC(=O)N4CC2(CCCC2)c3nc(ccc34)c5c(OC)ncnc5C6CC6)S(CC)(=O)=O
InChi:	InChI=1S/C29H33N5O4S/c1-3-39(36,37)21-10-6-19(7-11-21)16-30-28(35)34-17-29(14-4-5-15-29)26-23(34)13-12-22(33-26)24-25(20-8-9-20)31-18-32-27(24)38-2/h6-7,10-13,18,20H,3-5,8-9,14-17H2,1-2H3,(H,30,35)
Definition date:	2017-05-10
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide

9JM

9JM
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C36 H38 B N9 O18 P2
SMILES:	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)OCc7cc(Oc8ccc(cc8C=NO)C#N)ccc67
InChi:	InChI=1S/C36H37BN9O18P2/c38-10-18-3-6-24(20(8-18)11-44-52)60-22-4-5-23-21(9-22)13-57-37(23,51)63-31-29(48)26(62-36(31)45-7-1-2-19(12-45)33(40)50)15-59-66(55,56)64-65(53,54)58-14-25-28(47)30(49)35(61-25)46-17-43-27-32(39)41-16-42-34(27)46/h1-9,11-12,16-17,25-26,28-31,35-36,47-49,51H,13-15H2,(H6-,39,40,41,42,50,52,53,54,55,56)/p+1/b44-11+/t25-,26-,28-,29-,30-,31-,35-,36-/m1/s1
Definition date:	2017-05-15
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

EZA

EZA
Name:	N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide
Formula:	C39 H52 F2 N6 O8
SMILES:	C(Cc1cc(F)cc(c1)F)(C(=O)NC2C(N5C(C(N4C(C(NC(C(N3C(C(OC2)=O)CC(C3)C)=O)C)=O)CCCC4)=O)CCC5)=O)NC(C=[C@H]CCCC)=O
InChi:	InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b13-7+/t23-,24-,28+,29+,30+,31+,32+/m1/s1
Definition date:	2018-02-15
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide

8QF

8QF
Name:	[(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Formula:	C28 H50 O12 S3
SMILES:	C[CH](CCCC(C)(C)C)[CH]1CC[CH]2[CH]3C[CH](O[S](O)(=O)=O)[CH]4C[CH](O[S](O)(=O)=O)[CH](C[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
InChi:	InChI=1S/C28H50O12S3/c1-17(8-7-12-26(2,3)4)19-9-10-20-18-14-23(38-41(29,30)31)22-15-24(39-42(32,33)34)25(40-43(35,36)37)16-28(22,6)21(18)11-13-27(19,20)5/h17-25H,7-16H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20-,21+,22-,23+,24+,25+,27-,28-/m1/s1
Definition date:	2017-08-25
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	[(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

9K4

9K4
Name:	2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide
Formula:	C32 H52 F3 N5 O9
SMILES:	C(Cc1c(cc(c(F)c1)F)F)(N)CC(=O)N2CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(C)=O)CC2
InChi:	InChI=1S/C32H52F3N5O9/c1-25(41)37-2-8-44-10-12-46-14-16-48-18-19-49-17-15-47-13-11-45-9-3-38-31(42)24-39-4-6-40(7-5-39)32(43)22-27(36)20-26-21-29(34)30(35)23-28(26)33/h21,23,27H,2-20,22,24,36H2,1H3,(H,37,41)(H,38,42)/t27-/m1/s1
Definition date:	2017-05-17
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide

9P8

9P8
Name:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Formula:	C27 H40 N4 O16
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccccn5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C27H40N4O16/c32-6-13-16(35)19(38)20(39)26(44-13)47-24-18(37)15(8-34)45-27(22(24)41)46-23-17(36)14(7-33)43-25(21(23)40)31-5-12(29-30-31)10-42-9-11-3-1-2-4-28-11/h1-5,13-27,32-41H,6-10H2/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+/m1/s1
Definition date:	2017-06-20
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol

9PB

9PB
Name:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Formula:	C32 H43 N3 O16
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccc6ccccc6c5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C32H43N3O16/c36-9-18-21(39)24(42)25(43)31(48-18)51-29-23(41)20(11-38)49-32(27(29)45)50-28-22(40)19(10-37)47-30(26(28)44)35-8-17(33-34-35)13-46-12-14-5-6-15-3-1-2-4-16(15)7-14/h1-8,18-32,36-45H,9-13H2/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1
Definition date:	2017-06-20
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol

9PH

9PH
Name:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Formula:	C28 H41 N3 O16
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C28H41N3O16/c32-7-14-17(35)20(38)21(39)27(44-14)47-25-19(37)16(9-34)45-28(23(25)41)46-24-18(36)15(8-33)43-26(22(24)40)31-6-13(29-30-31)11-42-10-12-4-2-1-3-5-12/h1-6,14-28,32-41H,7-11H2/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1
Definition date:	2017-06-20
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol

9PK

9PK
Name:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Formula:	C26 H39 N3 O16 S
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5sccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C26H39N3O16S/c30-5-12-15(33)18(36)19(37)25(42-12)45-23-17(35)14(7-32)43-26(21(23)39)44-22-16(34)13(6-31)41-24(20(22)38)29-4-10(27-28-29)8-40-9-11-2-1-3-46-11/h1-4,12-26,30-39H,5-9H2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+,23+,24-,25+,26+/m1/s1
Definition date:	2017-06-20
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol

9PN

9PN
Name:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Formula:	C28 H43 N4 O15
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C28H43N4O15/c33-10-14-17(36)20(39)21(40)27(44-14)47-25-19(38)16(12-35)45-28(23(25)42)46-24-18(37)15(11-34)43-26(22(24)41)32-9-13(29-30-32)5-4-8-31-6-2-1-3-7-31/h1-3,6-7,9,14-28,33-42H,4-5,8,10-12H2/q+1/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1
Definition date:	2017-06-20
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol

9PT

9PT
Name:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Formula:	C32 H45 N4 O15
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C32H45N4O15/c37-12-18-21(40)24(43)25(44)31(48-18)51-29-23(42)20(14-39)49-32(27(29)46)50-28-22(41)19(13-38)47-30(26(28)45)36-11-16(33-34-36)7-4-10-35-9-3-6-15-5-1-2-8-17(15)35/h1-3,5-6,8-9,11,18-32,37-46H,4,7,10,12-14H2/q+1/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1
Definition date:	2017-06-21
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol

9PW

9PW
Name:	[4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium
Formula:	C28 H41 N4 O18
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccc(cc5)[N+](O)=O)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C28H41N4O18/c33-6-14-17(36)20(39)21(40)27(47-14)50-25-19(38)16(8-35)48-28(23(25)42)49-24-18(37)15(7-34)46-26(22(24)41)31-5-12(29-30-31)10-45-9-11-1-3-13(4-2-11)32(43)44/h1-5,14-28,33-42H,6-10H2,(H,43,44)/q+1/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1
Definition date:	2017-06-21
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	[4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium

9Q5

9Q5
Name:	5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
Formula:	C30 H30 F3 N3 O11 S
SMILES:	OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH](OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O
InChi:	InChI=1S/C30H30F3N3O11S/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
Definition date:	2017-06-25
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one

BJ5

BJ5
Name:	desferrioxamine B
Formula:	C25 H45 Fe N6 O8
SMILES:	CC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2
InChi:	InChI=1S/C25H45N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26
Definition date:	2017-10-05
Last modified:	2018-04-27
Release date:	2018-05-02

BNW

BNW
Name:	UDP-N-acetyl-muramic acid-4'phosphate
Formula:	C20 H32 N3 O22 P3
SMILES:	C[CH](O[CH]1[CH](NC(C)=O)[CH](O[CH](CO)[CH]1O[P](O)(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O
InChi:	InChI=1S/C20H32N3O22P3/c1-7(18(29)30)40-16-12(21-8(2)25)19(42-9(5-24)15(16)43-46(32,33)34)44-48(37,38)45-47(35,36)39-6-10-13(27)14(28)17(41-10)23-4-3-11(26)22-20(23)31/h3-4,7,9-10,12-17,19,24,27-28H,5-6H2,1-2H3,(H,21,25)(H,29,30)(H,35,36)(H,37,38)(H,22,26,31)(H2,32,33,34)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1
Definition date:	2017-10-11
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-phosphonooxy-oxan-4-yl]oxypropanoic acid

AJQ

AJQ
Name:	[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid
Formula:	C21 H30 N10 O15 P3 S3
SMILES:	C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P](S)(=O)O[P](O)(=O)SC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16
InChi:	InChI=1S/C21H29N10O15P3S3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(44-19)3-52-48(40,41)46-49(42,50)45-47(38,39)51-2-6-10(32)12(34)18(43-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,50)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-,49-/m1/s1
Definition date:	2017-08-21
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid

AKW

AKW
Name:	[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid
Formula:	C21 H30 N10 O16 P3 S2
SMILES:	C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)SCC3OC(C(O)C3O)n4cnc5C(=O)NC(=Nc45)N)[CH](O)[CH]2O)c6NC(=NC(=O)c16)N
InChi:	InChI=1S/C21H29N10O16P3S2/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(45-19)3-52-50(42,43)47-48(38,39)46-49(40,41)51-2-6-10(32)12(34)18(44-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6?,7-,10?,11-,12?,13-,18?,19-/m1/s1
Definition date:	2017-08-21
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid

EX4

EX4
Name:	(5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
Formula:	C29 H33 F4 N7 O
SMILES:	c2c(c1ccc(F)c(c1)C(F)(F)F)nc(n2CCN3CCCC3)C4CCN(CC4)c6ncnc5NC(=O)CC(C)c56
InChi:	InChI=1S/C29H33F4N7O/c1-18-14-24(41)37-26-25(18)28(35-17-34-26)39-10-6-19(7-11-39)27-36-23(16-40(27)13-12-38-8-2-3-9-38)20-4-5-22(30)21(15-20)29(31,32)33/h4-5,15-19H,2-3,6-14H2,1H3,(H,34,35,37,41)/t18-/m1/s1
Definition date:	2018-02-08
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one

6XQ

6XQ
Name:	(3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid
Formula:	C38 H45 N3 O5
SMILES:	COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(c1)N3CCC(CC3)c4oc5cc(ccc5c4)[CH](CC(O)=O)C6CC6
InChi:	InChI=1S/C38H45N3O5/c1-24-7-6-8-35(39-24)41(23-38(2,3)4)37(44)30-14-13-29(45-5)21-32(30)40-17-15-26(16-18-40)33-20-28-12-11-27(19-34(28)46-33)31(22-36(42)43)25-9-10-25/h6-8,11-14,19-21,25-26,31H,9-10,15-18,22-23H2,1-5H3,(H,42,43)/t31-/m0/s1
Definition date:	2016-07-18
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid

80F

80F
Name:	(2R)-3-[[(4S)-3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4H-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid
Formula:	C24 H34 N8 O16 P2 S
SMILES:	N[CH](CS[CH]1C=CN(C=C1C(N)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(O)=O
InChi:	InChI=1S/C24H34N8O16P2S/c25-10(24(38)39)6-51-13-1-2-31(3-9(13)20(27)37)22-17(35)15(33)11(46-22)4-44-49(40,41)48-50(42,43)45-5-12-16(34)18(36)23(47-12)32-8-30-14-19(26)28-7-29-21(14)32/h1-3,7-8,10-13,15-18,22-23,33-36H,4-6,25H2,(H2,27,37)(H,38,39)(H,40,41)(H,42,43)(H2,26,28,29)/t10-,11+,12+,13-,15+,16+,17+,18+,22+,23+/m0/s1
Definition date:	2017-03-07
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2~{R})-3-[[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid

9AF

9AF
Name:	dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Formula:	C33 H42 N4 O6
SMILES:	C(C=1C(C(=C(C)NC=1C)C(OC)=O)c4cccc(NC(NCCCN2CCC(CC2)c3cccc(c3)OC)=O)c4)(=O)OC
InChi:	InChI=1S/C33H42N4O6/c1-21-28(31(38)42-4)30(29(22(2)35-21)32(39)43-5)25-10-6-11-26(19-25)36-33(40)34-15-8-16-37-17-13-23(14-18-37)24-9-7-12-27(20-24)41-3/h6-7,9-12,19-20,23,30,35H,8,13-18H2,1-5H3,(H2,34,36,40)
Definition date:	2018-02-15
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

9AO

9AO
Name:	N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide
Formula:	C33 H41 N7 O5
SMILES:	C(C(NCCNC(/N=C(N)NCCCC(C(=O)NCc1ccc(O)cc1)NC(=O)C(c2ccccc2)c3ccccc3)=O)=O)C
InChi:	InChI=1S/C33H41N7O5/c1-2-28(42)35-20-21-37-33(45)40-32(34)36-19-9-14-27(30(43)38-22-23-15-17-26(41)18-16-23)39-31(44)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-18,27,29,41H,2,9,14,19-22H2,1H3,(H,35,42)(H,38,43)(H,39,44)(H4,34,36,37,40,45)/t27-/m1/s1
Definition date:	2018-02-15
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide

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