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K8Y

K8Y
Name:	4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
Formula:	C12 H11 N O7
SMILES:	c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O
InChi:	InChI=1S/C12H11NO7/c14-9(3-4-10(15)16)13-6-1-2-7(11(17)18)8(5-6)12(19)20/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
Definition date:	2018-11-09
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid

NQJ

NQJ
Name:	methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
Formula:	C23 H20 Cl F3 N2 O5 S2
SMILES:	COC(C(Cc1ccccc1)NC(c3cc(C)c(S(Nc2c(ccc(c2)C(F)(F)F)Cl)(=O)=O)s3)=O)=O
InChi:	InChI=1S/C23H20ClF3N2O5S2/c1-13-10-19(20(30)28-18(21(31)34-2)11-14-6-4-3-5-7-14)35-22(13)36(32,33)29-17-12-15(23(25,26)27)8-9-16(17)24/h3-10,12,18,29H,11H2,1-2H3,(H,28,30)/t18-/m1/s1
Definition date:	2019-05-24
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate

A8C

A8C
Name:	3-(methylsulfanyl)propanoic acid
Formula:	C4 H8 O2 S
SMILES:	CSCCC(=O)O
InChi:	InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
Definition date:	2018-10-18
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	3-(methylsulfanyl)propanoic acid

8DZ

8DZ
Name:	(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)
Formula:	C31 H44 N2 O10
SMILES:	COc3cc(C(OCCCN2CCCN(CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)CC2)=O)cc(c3OC)OC
InChi:	InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
Definition date:	2019-03-21
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)

H3Z

H3Z
Name:	4-propan-2-ylphenol
Formula:	C9 H12 O
SMILES:	CC(C)c1ccc(O)cc1
InChi:	InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
Definition date:	2018-11-15
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	4-propan-2-ylphenol

JUE

JUE
Name:	~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide
Formula:	C24 H25 N3 O4
SMILES:	COc1ccc(cc1)[CH](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C
InChi:	InChI=1S/C24H25N3O4/c1-15(2)16-4-9-19(10-5-16)26-24(30)22(17-6-11-20(31-3)12-7-17)27-23(29)18-8-13-21(28)25-14-18/h4-12,14-15,22H,13H2,1-3H3,(H,26,30)(H,27,29)/t22-/m1/s1
Definition date:	2019-03-28
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide

JUH

JUH
Name:	(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide
Formula:	C27 H24 F6 N2 O5 S
SMILES:	CC[S](=O)(=O)c1ccc(cc1)[CH](NC(=O)Cc2ccccc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36)/t23-/m1/s1
Definition date:	2019-03-29
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide

JUN

JUN
Name:	(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide
Formula:	C21 H20 F6 N2 O5 S
SMILES:	CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)/t17-/m1/s1
Definition date:	2019-03-29
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide

O6D

O6D
Name:	(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
Formula:	C28 H27 N3 O4
SMILES:	c1(N)c(ccc(c1)c2cc(C)nc(n2)OC(C(O)=O)C(OC)(c3ccccc3)c4ccccc4)C
InChi:	InChI=1S/C28H27N3O4/c1-18-14-15-20(17-23(18)29)24-16-19(2)30-27(31-24)35-25(26(32)33)28(34-3,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,25H,29H2,1-3H3,(H,32,33)/t25-/m1/s1
Definition date:	2019-06-12
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid

KBS

KBS
Name:	2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
Formula:	C18 H21 N O5 S2
SMILES:	c1c(ccc(c1C(=O)O)Sc2ccc(OC)cc2)S(N(C)C(C)C)(=O)=O
InChi:	InChI=1S/C18H21NO5S2/c1-12(2)19(3)26(22,23)15-9-10-17(16(11-15)18(20)21)25-14-7-5-13(24-4)6-8-14/h5-12H,1-4H3,(H,20,21)
Definition date:	2018-11-19
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid

KBY

KBY
Name:	N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
Formula:	C34 H43 N3 O7 S2
SMILES:	c1c(ccc(c1C(=O)NC(Cc2ccc(C(C)(C)C)cc2)CC(=O)NCC(=O)O)Sc3ccc(OC)cc3)S(N(C)C(C)C)(=O)=O
InChi:	InChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1
Definition date:	2018-11-19
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine

O3S

O3S
Name:	N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide
Formula:	C17 H24 N4 O
SMILES:	CCC(=O)Nc1cc(ccc1)c2c(cnc2)CN(C)CCN
InChi:	InChI=1S/C17H24N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h4-6,9-11,19H,3,7-8,12,18H2,1-2H3,(H,20,22)
Definition date:	2019-06-06
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide

N9Y

N9Y
Name:	(3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide
Formula:	C20 H29 N5 O4
SMILES:	C(N(C=O)O)C(CC1CCCC1)C(N2C(CCCN2)C(=O)Nc3ccccn3)=O
InChi:	InChI=1S/C20H29N5O4/c26-14-24(29)13-16(12-15-6-1-2-7-15)20(28)25-17(8-5-11-22-25)19(27)23-18-9-3-4-10-21-18/h3-4,9-10,14-17,22,29H,1-2,5-8,11-13H2,(H,21,23,27)/t16-,17+/m1/s1
Definition date:	2019-05-10
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	(3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide

NB4

NB4
Name:	(2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide
Formula:	C22 H36 F N7 O4
SMILES:	C(C1CCCC1)C(C(NNc2nc(C)nc(c2F)N4CCN3CCOCC3C4)=O)CN(CO)O
InChi:	InChI=1S/C22H36FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h16-18,31,33H,2-14H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1
Definition date:	2019-05-10
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	(2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide

G4B

G4B
Name:	THALASSOSPIRAMIDE C
Formula:	C43 H61 N5 O9
SMILES:	CCCCCCC=CCC(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](C(C)C)C(=O)N[CH]2CCC(=O)N[CH](C(C)C)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)OC2
InChi:	InChI=1S/C43H61N5O9/c1-6-7-8-9-10-11-12-13-36(51)45-34(24-29-14-19-32(49)20-15-29)40(53)48-39(28(4)5)41(54)44-31-18-23-37(52)47-38(27(2)3)42(55)46-35(43(56)57-26-31)25-30-16-21-33(50)22-17-30/h11-12,14-17,19-22,27-28,31,34-35,38-39,49-50H,6-10,13,18,23-26H2,1-5H3,(H,44,54)(H,45,51)(H,46,55)(H,47,52)(H,48,53)/b12-11-/t31-,34+,35+,38+,39+/m1/s1
Definition date:	2018-08-24
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	(~{Z})-~{N}-[(2~{S})-3-(4-hydroxyphenyl)-1-[[(2~{S})-1-[[(3~{S},6~{S},11~{R})-3-[(4-hydroxyphenyl)methyl]-2,5,8-tris(oxidanylidene)-6-propan-2-yl-1-oxa-4,7-diazacyclododec-11-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]dec-3-enamide

9NL

9NL
Name:	(2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid
Formula:	C9 H8 F2 O3
SMILES:	OC(=O)C(C(c1ccccc1)(F)F)O
InChi:	InChI=1S/C9H8F2O3/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6/h1-5,7,12H,(H,13,14)/t7-/m1/s1
Definition date:	2018-06-06
Last modified:	2019-06-14
Release date:	2019-06-19
Identifier:	(2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid

9NO

9NO
Name:	3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid
Formula:	C9 H8 F2 O4
SMILES:	O=C(O)C(C(c1ccccc1)(F)F)(O)O
InChi:	InChI=1S/C9H8F2O4/c10-8(11,9(14,15)7(12)13)6-4-2-1-3-5-6/h1-5,14-15H,(H,12,13)
Definition date:	2018-06-11
Last modified:	2019-06-14
Release date:	2019-06-19
Identifier:	3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid

9O0

9O0
Name:	(2R)-3,3,3-trifluoro-2-hydroxypropanoic acid
Formula:	C3 H3 F3 O3
SMILES:	OC(=O)C(C(F)(F)F)O
InChi:	InChI=1S/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)/t1-/m1/s1
Definition date:	2018-06-11
Last modified:	2019-06-14
Release date:	2019-06-19
Identifier:	(2R)-3,3,3-trifluoro-2-hydroxypropanoic acid

9O3

9O3
Name:	3,3,3-trifluoro-2,2-dihydroxypropanoic acid
Formula:	C3 H3 F3 O4
SMILES:	C(C(C(O)=O)(O)O)(F)(F)F
InChi:	InChI=1S/C3H3F3O4/c4-3(5,6)2(9,10)1(7)8/h9-10H,(H,7,8)
Definition date:	2018-06-12
Last modified:	2019-06-14
Release date:	2019-06-19
Identifier:	3,3,3-trifluoro-2,2-dihydroxypropanoic acid

9O6

9O6
Name:	(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid
Formula:	C9 H9 F O3
SMILES:	c1cccc(c1)C(C(O)C(=O)O)F
InChi:	InChI=1S/C9H9FO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,(H,12,13)/t7-,8-/m0/s1
Definition date:	2018-06-12
Last modified:	2019-06-14
Release date:	2019-06-19
Identifier:	(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid

K4Z

K4Z
Name:	3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium
Formula:	C58 H74 N22 O10
SMILES:	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[CH]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C
InChi:	InChI=1S/C58H72N22O10/c1-72(2)18-11-14-60-47(81)13-16-63-52(84)41-21-34(27-75(41)5)65-54(86)43-23-36(29-77(43)7)67-56(88)45-25-38(31-79(45)9)69-58(90)49-70-46(32-80(49)10)71-50(82)39(59)12-15-62-51(83)40-20-33(26-74(40)4)64-53(85)42-22-35(28-76(42)6)66-55(87)44-24-37(30-78(44)8)68-57(89)48-61-17-19-73(48)3/h17,19-32,39H,11-16,18,59H2,1-10H3,(H,60,81)(H,62,83)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,71,82)/p+2/t39-/m1/s1
Definition date:	2019-04-24
Last modified:	2019-06-07
Release date:	2019-06-12
Identifier:	3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium

O0D

O0D
Name:	(2R)-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}propanoic acid
Formula:	C14 H11 Cl2 N O4
SMILES:	Clc2c(Oc1ccc(cc1)OC(C)C(O)=O)ncc(c2)Cl
InChi:	InChI=1S/C14H11Cl2NO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1
Definition date:	2019-06-03
Last modified:	2019-06-07
Release date:	2019-06-12
Identifier:	(2R)-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}propanoic acid

RCF

RCF
Name:	(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid
Formula:	C16 H12 F N O4
SMILES:	N#Cc1ccc(c(c1)F)Oc2ccc(OC(C)C(O)=O)cc2
InChi:	InChI=1S/C16H12FNO4/c1-10(16(19)20)21-12-3-5-13(6-4-12)22-15-7-2-11(9-18)8-14(15)17/h2-8,10H,1H3,(H,19,20)/t10-/m1/s1
Definition date:	2019-06-03
Last modified:	2019-06-07
Release date:	2019-06-12
Identifier:	(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid

9JO

9JO
Name:	N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide
Formula:	C33 H41 Cl N8 O2
SMILES:	c12nc(ncc1CN(C(N2C3CCC(CC3)NC(CC)=O)=O)c4ccccc4Cl)Nc5ccc(c(C)c5)N6CCN(C)CC6
InChi:	InChI=1S/C33H41ClN8O2/c1-4-30(43)36-24-9-12-26(13-10-24)42-31-23(21-41(33(42)44)29-8-6-5-7-27(29)34)20-35-32(38-31)37-25-11-14-28(22(2)19-25)40-17-15-39(3)16-18-40/h5-8,11,14,19-20,24,26H,4,9-10,12-13,15-18,21H2,1-3H3,(H,36,43)(H,35,37,38)/t24-,26-
Definition date:	2018-05-11
Last modified:	2019-06-07
Release date:	2019-06-12
Identifier:	N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide

J1N

J1N
Name:	2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid
Formula:	C17 H17 N3 O3 S
SMILES:	CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc3
InChi:	InChI=1S/C17H17N3O3S/c1-2-12-13(10-6-4-3-5-7-10)14-15(18-9-19-16(14)24-12)20-11(8-21)17(22)23/h3-7,9,11,21H,2,8H2,1H3,(H,22,23)(H,18,19,20)/t11-/m1/s1
Definition date:	2019-01-11
Last modified:	2019-06-07
Release date:	2019-06-12
Identifier:	2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid

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