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8Q3

8Q3
Name:	5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
Formula:	C16 H15 Br N2 O4 S
SMILES:	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C
InChi:	InChI=1S/C16H15BrN2O4S/c1-9-6-15-12(10(2)18-23-15)8-13(9)19-24(20,21)16-7-11(17)4-5-14(16)22-3/h4-8,19H,1-3H3
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	5-bromanyl-~{N}-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

8Q9

8Q9
Name:	2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide
Formula:	C23 H27 Br N4 O7 S
SMILES:	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2OCC(=O)NCCN4CCOCC4
InChi:	InChI=1S/C23H27BrN4O7S/c1-15-17-12-18(27-36(30,31)22-11-16(24)3-4-19(22)32-2)21(13-20(17)35-26-15)34-14-23(29)25-5-6-28-7-9-33-10-8-28/h3-4,11-13,27H,5-10,14H2,1-2H3,(H,25,29)
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-~{N}-(2-morpholin-4-ylethyl)ethanamide

8QC

8QC
Name:	5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide
Formula:	C16 H16 Br N3 O4 S
SMILES:	CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
InChi:	InChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	5-bromanyl-2-methoxy-~{N}-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide

AVO

AVO
Name:	Pyrrolidinohistidine
Formula:	C10 H17 N3 O2
SMILES:	OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCCC2
InChi:	InChI=1S/C10H15N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1
Definition date:	2018-02-05
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(2~{S})-3-(1~{H}-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-yl-propanoic acid

DY8

DY8
Name:	Morpholinohistidine
Formula:	C10 H17 N3 O3
SMILES:	OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCOCC2
InChi:	InChI=1S/C10H15N3O3/c14-10(15)9(5-8-6-11-7-12-8)13-1-3-16-4-2-13/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1
Definition date:	2018-02-05
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(2~{S})-3-(1~{H}-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-yl-propanoic acid

DYT

DYT
Name:	(2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic acid
Formula:	C6 H7 Cl N2 O2
SMILES:	OC(=O)[CH](Cl)Cc1[nH]cnc1
InChi:	InChI=1S/C6H7ClN2O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H,10,11)/t5-/m0/s1
Definition date:	2018-02-05
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic acid

E0D

E0D
Name:	(3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid
Formula:	C18 H20 N2 O4
SMILES:	CC(=O)c1cn(CC(=O)N2CCC[CH](C2)C(O)=O)c3ccccc13
InChi:	InChI=1S/C18H20N2O4/c1-12(21)15-10-20(16-7-3-2-6-14(15)16)11-17(22)19-8-4-5-13(9-19)18(23)24/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,23,24)/t13-/m0/s1
Definition date:	2017-07-07
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(3~{S})-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid

EQG

EQG
Name:	benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate
Formula:	C37 H55 N7 O7
SMILES:	C(NC(CCON/C(N)=N)C(NC(C(NC(C(O)CC(NCCc1ccccc1)=O)CC(C)C)=O)C2CCCCC2)=O)(OCc3ccccc3)=O
InChi:	InChI=1S/C37H55N7O7/c1-25(2)22-30(31(45)23-32(46)40-20-18-26-12-6-3-7-13-26)41-35(48)33(28-16-10-5-11-17-28)43-34(47)29(19-21-51-44-36(38)39)42-37(49)50-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,25,28-31,33,45H,5,10-11,16-24H2,1-2H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H4,38,39,44)/t29-,30-,31-,33-/m0/s1
Definition date:	2018-01-26
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate

ER2

ER2
Name:	Fe4S4
Formula:	Fe4 S4
SMILES:	S1[Fe]S[Fe]S[Fe]S[Fe]1
InChi:	InChI=1S/4Fe.4S
Definition date:	2018-04-10
Last modified:	2018-06-08
Release date:	2018-06-13

F0P

F0P
Name:	(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
Formula:	C24 H32 N8 O6
SMILES:	c12ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)=O)CCc4cccc(C(N)=O)c4)N
InChi:	InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
Definition date:	2018-02-23
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(2S)-2-amino-5-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}[2-(3-carbamoylphenyl)ethyl]amino)pentanoic acid (non-preferred name)

F1Y

F1Y
Name:	N-hydroxy-4-[(2-propylimidazo[1,2-a]pyridin-3-yl)amino]benzamide
Formula:	C17 H18 N4 O2
SMILES:	c3(ccc(Nc2c(CCC)nc1ccccn12)cc3)C(=O)NO
InChi:	InChI=1S/C17H18N4O2/c1-2-5-14-16(21-11-4-3-6-15(21)19-14)18-13-9-7-12(8-10-13)17(22)20-23/h3-4,6-11,18,23H,2,5H2,1H3,(H,20,22)
Definition date:	2018-02-23
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	N-hydroxy-4-[(2-propylimidazo[1,2-a]pyridin-3-yl)amino]benzamide

7CB

7CB
Name:	isoquinoline-5-sulfonamide
Formula:	C9 H8 N2 O2 S
SMILES:	N[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C9H8N2O2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H2,10,12,13)
Definition date:	2016-10-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	isoquinoline-5-sulfonamide

N05

N05
Name:	3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid
Formula:	C25 H30 F N5 O3
SMILES:	CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:	InChI=1S/C25H30FN5O3/c1-14(2)25(20(13-27)23(28)34-24-22(25)15(3)29-30-24)17-10-18(26)12-19(11-17)31-8-6-16(7-9-31)4-5-21(32)33/h10-12,14,16H,4-9,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m0/s1
Definition date:	2017-09-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid

7K7

7K7
Name:	5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline
Formula:	C15 H20 N3 O2 S
SMILES:	C[CH]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:	InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/p+1/t12-/m1/s1
Definition date:	2016-11-03
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline

7KB

7KB
Name:	5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline
Formula:	C15 H19 N3 O2 S
SMILES:	Cc1cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3
InChi:	InChI=1S/C15H19N3O2S/c1-12-10-17-11-13-4-2-5-14(15(12)13)21(19,20)18-8-3-6-16-7-9-18/h2,4-5,10-11,16H,3,6-9H2,1H3
Definition date:	2016-11-04
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline

RD0

RD0
Name:	1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
Formula:	C28 H38 N4 S
SMILES:	C1CCCCC1(c5sc(c2cc3c(cc2)n(cc3)CCC4CCNCC4)nc5)N6CCCC6
InChi:	InChI=1S/C28H38N4S/c1-2-12-28(13-3-1,32-16-4-5-17-32)26-21-30-27(33-26)24-6-7-25-23(20-24)11-19-31(25)18-10-22-8-14-29-15-9-22/h6-7,11,19-22,29H,1-5,8-10,12-18H2
Definition date:	2017-12-13
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

RD7

RD7
Name:	1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
Formula:	C27 H37 N5 S
SMILES:	C1CCCCC1(c5sc(c3cc2ccn(c2cc3)CCN4CCNCC4)nc5)N6CCCC6
InChi:	InChI=1S/C27H37N5S/c1-2-9-27(10-3-1,32-13-4-5-14-32)25-21-29-26(33-25)23-6-7-24-22(20-23)8-15-31(24)19-18-30-16-11-28-12-17-30/h6-8,15,20-21,28H,1-5,9-14,16-19H2
Definition date:	2017-12-11
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

T99

T99
Name:	ADENOSINE-5'-SP-ALPHA-THIO-TRIPHOSPHATE
Formula:	C10 H16 N5 O12 P3 S
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-,30+/m1/s1
Definition date:	2017-12-17
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate

9JW

9JW
Name:	2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol
Formula:	C19 H13 F2 N O2
SMILES:	Oc1cc(ccc1F)C(=C)c2cccc(n2)c3cccc(O)c3F
InChi:	InChI=1S/C19H13F2NO2/c1-11(12-8-9-14(20)18(24)10-12)15-5-3-6-16(22-15)13-4-2-7-17(23)19(13)21/h2-10,23-24H,1H2
Definition date:	2017-05-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol

9MB

9MB
Name:	2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol
Formula:	C17 H11 F2 N O3
SMILES:	Oc1cc(Oc2cccc(n2)c3cccc(O)c3F)ccc1F
InChi:	InChI=1S/C17H11F2NO3/c18-12-8-7-10(9-15(12)22)23-16-6-2-4-13(20-16)11-3-1-5-14(21)17(11)19/h1-9,21-22H
Definition date:	2017-06-07
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol

9ME

9ME
Name:	(4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone
Formula:	C16 H10 F N O2
SMILES:	Oc1cc(ccc1F)C(=O)c2ccc3ccccc3n2
InChi:	InChI=1S/C16H10FNO2/c17-12-7-5-11(9-15(12)19)16(20)14-8-6-10-3-1-2-4-13(10)18-14/h1-9,19H
Definition date:	2017-06-07
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone

9MH

9MH
Name:	2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide
Formula:	C18 H14 F N3 O3
SMILES:	NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O)c3
InChi:	InChI=1S/C18H14FN3O3/c19-13-5-2-11(7-16(13)23)18(25)14-6-3-10-1-4-12(8-15(10)22-14)21-17(24)9-20/h1-8,23H,9,20H2,(H,21,24)
Definition date:	2017-06-08
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide

9N2

9N2
Name:	2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile
Formula:	C17 H9 F N2 O2
SMILES:	Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N
InChi:	InChI=1S/C17H9FN2O2/c18-13-5-3-12(8-16(13)21)17(22)14-6-4-11-2-1-10(9-19)7-15(11)20-14/h1-8,21H
Definition date:	2017-06-08
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile

9TD

9TD
Name:	1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide
Formula:	C19 H20 N3 O8 P
SMILES:	C(c1cnc(c(c1C=[NH+][C-](C(O)=O)CC2c3c(NC2=O)cccc3)O)C)OP(O)(=O)O
InChi:	InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/t13-/m1/s1
Definition date:	2017-06-07
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide

9VG

9VG
Name:	methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate
Formula:	C29 H19 N O7
SMILES:	COC(=O)[C@H]=C(C)C21C3Nc6c(C1(O2)C(C#CC=CC#C3)O)cc(c4c6C(c5c(C4=O)cccc5)=O)O
InChi:	InChI=1S/C29H19NO7/c1-15(13-22(33)36-2)28-20-11-5-3-4-6-12-21(32)29(28,37-28)18-14-19(31)23-24(25(18)30-20)27(35)17-10-8-7-9-16(17)26(23)34/h3-4,7-10,13-14,20-21,30-32H,1-2H3/b4-3-,15-13+/t20-,21+,28-,29-/m0/s1
Definition date:	2017-06-14
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate

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