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7NC

7NC
Name:	4-methyl-2-(2-naphthalen-1-yl-2-oxidanylidene-ethyl)sulfanyl-1~{H}-pyrimidin-6-one
Formula:	C17 H14 N2 O2 S
SMILES:	CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3ccccc23
InChi:	InChI=1S/C17H14N2O2S/c1-11-9-16(21)19-17(18-11)22-10-15(20)14-8-4-6-12-5-2-3-7-13(12)14/h2-9H,10H2,1H3,(H,18,19,21)
Definition date:	2016-12-01
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	4-methyl-2-(2-naphthalen-1-yl-2-oxidanylidene-ethyl)sulfanyl-1~{H}-pyrimidin-6-one

8LL

8LL
Name:	5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
Formula:	C22 H34 N2 O4 S
SMILES:	CCCCCCOCCOCCN[S](=O)(=O)c1cccc2c(cccc12)N(C)C
InChi:	InChI=1S/C22H34N2O4S/c1-4-5-6-7-15-27-17-18-28-16-14-23-29(25,26)22-13-9-10-19-20(22)11-8-12-21(19)24(2)3/h8-13,23H,4-7,14-18H2,1-3H3
Definition date:	2017-08-02
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide

8NO

8NO
Name:	2-[[3-(2-phenylethoxy)phenyl]amino]benzamide
Formula:	C21 H20 N2 O2
SMILES:	NC(=O)c1ccccc1Nc2cccc(OCCc3ccccc3)c2
InChi:	InChI=1S/C21H20N2O2/c22-21(24)19-11-4-5-12-20(19)23-17-9-6-10-18(15-17)25-14-13-16-7-2-1-3-8-16/h1-12,15,23H,13-14H2,(H2,22,24)
Definition date:	2017-08-11
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	2-[[3-(2-phenylethoxy)phenyl]amino]benzamide

AOH

AOH
Name:	8(1)-OH-Chlorophyll aF
Formula:	C50 H60 Mg N4 O6
SMILES:	CCC1=C(C)C2=[N-]3C1=Cc4n5c(C=C6C(=C7C(=O)[CH](C(=O)OC)C8=C9[CH](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[CH](C)C(=C2)[N]9[Mg]35[N-]6=C78)C)c([CH](C)O)c4C
InChi:	InChI=1S/C50H61N4O6.Mg/c1-12-34-29(6)36-23-37-30(7)35(19-20-42(56)60-22-21-28(5)18-14-17-27(4)16-13-15-26(2)3)47(53-37)45-46(50(58)59-11)49(57)44-32(9)39(54-48(44)45)25-41-43(33(10)55)31(8)38(52-41)24-40(34)51-36
Definition date:	2017-08-11
Last modified:	2017-09-01
Release date:	2017-09-06

AWQ

AWQ
Name:	3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C11 H15 N O4
SMILES:	Cc1[nH]c(C)c(CC(O)=O)c1CCC(O)=O
InChi:	InChI=1S/C11H15NO4/c1-6-8(3-4-10(13)14)9(5-11(15)16)7(2)12-6/h12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
Definition date:	2017-08-29
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid

FJI

FJI
Name:	3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide
Formula:	C34 H31 F N4 O5
SMILES:	Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4COc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6
InChi:	InChI=1S/C34H31FN4O5/c35-29-11-9-25(19-30(29)38-34(42)22-4-2-1-3-5-22)37-26-8-10-27-31(20-26)44-21-24-7-6-23(18-28(24)32(27)40)33(41)36-12-13-39-14-16-43-17-15-39/h1-11,18-20,37H,12-17,21H2,(H,36,41)(H,38,42)
Definition date:	2017-01-11
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide

GBF

GBF
Name:	Bacteriochlorophyll g
Formula:	C50 H58 Mg N4 O5
SMILES:	[Mg]321N4C5=C9C8=N1C(=Cc7n2c(C=C6N3=C(C=C4C(=C5CCC(=O)OCC=C(C)CCC=C(/C)CCC=C(/C)C)C)C(=C6CC)C)c(c7CC)C)C(=C8C(=O)C9C(=O)OC)C
InChi:	InChI=1S/C50H59N4O5.Mg/c1-12-34-30(7)37-24-39-32(9)36(20-21-43(55)59-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)47(53-39)45-46(50(57)58-11)49(56)44-33(10)40(54-48(44)45)26-42-35(13-2)31(8)38(52-42)25-41(34)51-37
Definition date:	2017-08-11
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	[methyl 9,14-diethyl-4,8,13,18-tetramethyl-20-oxo-3-{3-oxo-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium

83G

83G
Name:	1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Formula:	C22 H22 N4 O4
SMILES:	C(N1CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4)OC)=O)=O
InChi:	InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
Definition date:	2016-12-21
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

83J

83J
Name:	1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Formula:	C24 H23 N7 O4
SMILES:	C1CN(CCN1C(c2ccccc2)=O)C(=O)C(c5c4c(c(n3cnc(C)n3)ncc4OC)nc5)=O
InChi:	InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3
Definition date:	2016-12-21
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

77G

77G
Name:	N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Formula:	C23 H23 F N6 O3
SMILES:	n1cn(c2c1c(N)ncn2)CCCCCNC(=O)c3c(c(cc(c3)c4ccc(cc4)F)O)O
InChi:	InChI=1S/C23H23FN6O3/c24-16-6-4-14(5-7-16)15-10-17(20(32)18(31)11-15)23(33)26-8-2-1-3-9-30-13-29-19-21(25)27-12-28-22(19)30/h4-7,10-13,31-32H,1-3,8-9H2,(H,26,33)(H2,25,27,28)
Definition date:	2016-09-08
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	N-[5-(6-amino-9H-purin-9-yl)pentyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide

77H

77H
Name:	N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Formula:	C23 H23 F N6 O3
SMILES:	n1cn(c2c1cnc(n2)N)CCCCCNC(c4c(c(cc(c3ccc(F)cc3)c4)O)O)=O
InChi:	InChI=1S/C23H23FN6O3/c24-16-6-4-14(5-7-16)15-10-17(20(32)19(31)11-15)22(33)26-8-2-1-3-9-30-13-28-18-12-27-23(25)29-21(18)30/h4-7,10-13,31-32H,1-3,8-9H2,(H,26,33)(H2,25,27,29)
Definition date:	2016-09-08
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	N-[5-(2-amino-9H-purin-9-yl)pentyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide

77K

77K
Name:	5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide
Formula:	C18 H16 F N3 O3
SMILES:	c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCc3ncn(C)c3)O)O
InChi:	InChI=1S/C18H16FN3O3/c1-22-9-14(21-10-22)8-20-18(25)15-6-12(7-16(23)17(15)24)11-2-4-13(19)5-3-11/h2-7,9-10,23-24H,8H2,1H3,(H,20,25)
Definition date:	2016-09-08
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	4'-fluoro-4,5-dihydroxy-N-[(1-methyl-1H-imidazol-4-yl)methyl][1,1'-biphenyl]-3-carboxamide

77L

77L
Name:	5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide
Formula:	C15 H14 F N O4
SMILES:	c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCO)O)O
InChi:	InChI=1S/C15H14FNO4/c16-11-3-1-9(2-4-11)10-7-12(14(20)13(19)8-10)15(21)17-5-6-18/h1-4,7-8,18-20H,5-6H2,(H,17,21)
Definition date:	2016-09-08
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	4'-fluoro-4,5-dihydroxy-N-(2-hydroxyethyl)[1,1'-biphenyl]-3-carboxamide

77M

77M
Name:	N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Formula:	C23 H20 F N O6 S
SMILES:	c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCSCC(c3cc(c(cc3)O)O)=O)O)O
InChi:	InChI=1S/C23H20FNO6S/c24-16-4-1-13(2-5-16)15-9-17(22(30)20(28)11-15)23(31)25-7-8-32-12-21(29)14-3-6-18(26)19(27)10-14/h1-6,9-11,26-28,30H,7-8,12H2,(H,25,31)
Definition date:	2016-09-08
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	N-(2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide

77N

77N
Name:	N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Formula:	C22 H21 F N6 O4
SMILES:	n1cn(c2c1c(ncn2)N)CCOCCNC(c3c(c(cc(c3)c4ccc(F)cc4)O)O)=O
InChi:	InChI=1S/C22H21FN6O4/c23-15-3-1-13(2-4-15)14-9-16(19(31)17(30)10-14)22(32)25-5-7-33-8-6-29-12-28-18-20(24)26-11-27-21(18)29/h1-4,9-12,30-31H,5-8H2,(H,25,32)(H2,24,26,27)
Definition date:	2016-09-08
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	N-{2-[2-(6-amino-9H-purin-9-yl)ethoxy]ethyl}-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide

77P

77P
Name:	N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide
Formula:	C20 H17 F N4 O5
SMILES:	c1c(ccc(F)c1)c2cc(c(c(c2)C(=O)NCCNC(c3cc(O)ncn3)=O)O)O
InChi:	InChI=1S/C20H17FN4O5/c21-13-3-1-11(2-4-13)12-7-14(18(28)16(26)8-12)19(29)22-5-6-23-20(30)15-9-17(27)25-10-24-15/h1-4,7-10,26,28H,5-6H2,(H,22,29)(H,23,30)(H,24,25,27)
Definition date:	2016-09-08
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	N-{2-[(4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carbonyl)amino]ethyl}-6-hydroxypyrimidine-4-carboxamide

77Q

77Q
Name:	5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide
Formula:	C25 H24 F N3 O3
SMILES:	C(c2cc(c1ccc(F)cc1)cc(c2O)O)(=O)NCCCCCn4ccc3c4ccnc3
InChi:	InChI=1S/C25H24FN3O3/c26-20-6-4-17(5-7-20)19-14-21(24(31)23(30)15-19)25(32)28-10-2-1-3-12-29-13-9-18-16-27-11-8-22(18)29/h4-9,11,13-16,30-31H,1-3,10,12H2,(H,28,32)
Definition date:	2016-09-08
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	4'-fluoro-4,5-dihydroxy-N-[5-(1H-pyrrolo[3,2-c]pyridin-1-yl)pentyl][1,1'-biphenyl]-3-carboxamide

77R

77R
Name:	5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide
Formula:	C21 H22 F N3 O3
SMILES:	C(c2cc(c1ccc(F)cc1)cc(c2O)O)(=O)NCCCCCn3cncc3
InChi:	InChI=1S/C21H22FN3O3/c22-17-6-4-15(5-7-17)16-12-18(20(27)19(26)13-16)21(28)24-8-2-1-3-10-25-11-9-23-14-25/h4-7,9,11-14,26-27H,1-3,8,10H2,(H,24,28)
Definition date:	2016-09-08
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	4'-fluoro-4,5-dihydroxy-N-[5-(1H-imidazol-1-yl)pentyl][1,1'-biphenyl]-3-carboxamide

77S

77S
Name:	N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Formula:	C24 H21 F N4 O3
SMILES:	c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCc3nnc(n3)Cc4ccccc4)O)O
InChi:	InChI=1S/C24H21FN4O3/c25-18-8-6-16(7-9-18)17-13-19(23(31)20(30)14-17)24(32)26-11-10-21-27-22(29-28-21)12-15-4-2-1-3-5-15/h1-9,13-14,30-31H,10-12H2,(H,26,32)(H,27,28,29)
Definition date:	2016-09-08
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide

7HR

7HR
Name:	~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{N}-methyl-1,3-thiazol-2-amine
Formula:	C29 H37 F N6 O2 S2
SMILES:	CCc1nc2ccc(cn2c1N(C)c3scc(n3)c4ccc(F)cc4)C5CCN(CC5)[S](=O)(=O)CCCN(C)C
InChi:	InChI=1S/C29H37FN6O2S2/c1-5-25-28(34(4)29-32-26(20-39-29)22-7-10-24(30)11-8-22)36-19-23(9-12-27(36)31-25)21-13-16-35(17-14-21)40(37,38)18-6-15-33(2)3/h7-12,19-21H,5-6,13-18H2,1-4H3
Definition date:	2016-10-28
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{N}-methyl-1,3-thiazol-2-amine

9QJ

9QJ
Name:	(1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
Formula:	C14 H19 N2 O7 P
SMILES:	C(c1c(O)c(C)ncc1COP(O)(O)=O)C2C(=N)CC(C2)C(O)=O
InChi:	InChI=1S/C14H19N2O7P/c1-7-13(17)11(10(5-16-7)6-23-24(20,21)22)3-8-2-9(14(18)19)4-12(8)15/h5,8-9,15,17H,2-4,6H2,1H3,(H,18,19)(H2,20,21,22)/b15-12+/t8-,9-/m0/s1
Definition date:	2017-05-26
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	(1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid

9SB

9SB
Name:	2-bromanylethanesulfonic acid
Formula:	C2 H5 Br O3 S
SMILES:	O[S](=O)(=O)CCBr
InChi:	InChI=1S/C2H5BrO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)
Definition date:	2017-07-07
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	2-bromanylethanesulfonic acid

9VD

9VD
Name:	(2S,3S)-2-amino-3-hydroxybutanal
Formula:	C4 H9 N O2
SMILES:	C(=O)C(C(O)C)N
InChi:	InChI=1S/C4H9NO2/c1-3(7)4(5)2-6/h2-4,7H,5H2,1H3/t3-,4+/m0/s1
Definition date:	2017-06-13
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	(2S,3S)-2-amino-3-hydroxybutanal

9XP

9XP
Name:	1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
Formula:	C15 H17 Cl N6
SMILES:	C(n2nc(c1c2ncnc1N)Nc3cccc(Cl)c3)(C)(C)C
InChi:	InChI=1S/C15H17ClN6/c1-15(2,3)22-14-11(12(17)18-8-19-14)13(21-22)20-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H,20,21)(H2,17,18,19)
Definition date:	2017-06-23
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

725

725
Name:	6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
Formula:	C19 H26 N6 O5
SMILES:	CNc1[nH]c2c(CC[CH]3O[CH](OC)[CH](OC)[CH]3OC)c4N=C(N)NC(=O)c4cc2n1
InChi:	InChI=1S/C19H26N6O5/c1-21-19-22-10-7-9-12(23-18(20)25-16(9)26)8(13(10)24-19)5-6-11-14(27-2)15(28-3)17(29-4)30-11/h7,11,14-15,17H,5-6H2,1-4H3,(H2,21,22,24)(H3,20,23,25,26)/t11-,14-,15-,17-/m1/s1
Definition date:	2016-08-15
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{R},5~{R})-3,4,5-trimethoxyoxolan-2-yl]ethyl]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

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223166

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