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93Z

93Z
Name:	[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
Formula:	C7 H14 O9 S
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
InChi:	InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6+,7+/m1/s1
Definition date:	2017-04-17
Last modified:	2024-09-27
Release date:	2017-08-09
Identifier:	[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

94A

94A
Name:	(4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
Formula:	C19 H26 N4 O4
SMILES:	O=C(NC(C)C)OC1CCC(c2c1nnn2Cc3ccc(OC)cc3)(C)O
InChi:	InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m1/s1
Definition date:	2015-08-12
Last modified:	2024-09-27
Release date:	2016-01-13
Identifier:	(4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate

94C

94C
Name:	1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
Formula:	C21 H19 Cl F2 N4 O
SMILES:	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4F
InChi:	InChI=1S/C21H19ClF2N4O/c1-2-17(29)27-7-9-28(10-8-27)21-14-11-15(22)18(13-5-3-4-6-16(13)23)19(24)20(14)25-12-26-21/h3-6,11-12H,2,7-10H2,1H3
Definition date:	2017-12-14
Last modified:	2024-09-27
Release date:	2018-04-18
Identifier:	1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

94F

94F
Name:	1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
Formula:	C22 H19 Cl F4 N4 O
SMILES:	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
InChi:	InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3
Definition date:	2017-12-14
Last modified:	2024-09-27
Release date:	2018-04-18
Identifier:	1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

94T

94T
Name:	[[(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] propyl hydrogen phosphate
Formula:	C12 H20 N2 O12 P2
SMILES:	CCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
InChi:	InChI=1S/C12H20N2O12P2/c1-2-5-23-27(19,20)26-28(21,22)24-6-7-9(16)10(17)11(25-7)14-4-3-8(15)13-12(14)18/h3-4,7,9-11,16-17H,2,5-6H2,1H3,(H,19,20)(H,21,22)(H,13,15,18)/t7-,9-,10-,11-/m1/s1
Definition date:	2017-04-18
Last modified:	2024-09-27
Release date:	2018-05-16
Identifier:	[[(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] propyl hydrogen phosphate

959

959
Name:	benzyl (2-oxopropyl)carbamate
Formula:	C11 H13 N O3
SMILES:	O=C(C)CNC(=O)OCc1ccccc1
InChi:	InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
Definition date:	2008-05-19
Last modified:	2024-09-27
Identifier:	benzyl (2-oxopropyl)carbamate

995

995
Name:	4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE
Formula:	C20 H36 N6 O3 S
SMILES:	O=C(c1nccs1)C(NC(=O)C(NC(=O)CCC(C)C)C(C)C)CCCNC(N)N
InChi:	InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1
Definition date:	2005-05-18
Last modified:	2024-09-27
Identifier:	N-[(1S)-1-{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-4-methylpentanamide

99K

99K
Name:	3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine
Formula:	C11 H6 Cl F3 N4 O2
SMILES:	[O-][N+](=O)c1cccnc1Nc2ncc(cc2Cl)C(F)(F)F
InChi:	InChI=1S/C11H6ClF3N4O2/c12-7-4-6(11(13,14)15)5-17-9(7)18-10-8(19(20)21)2-1-3-16-10/h1-5H,(H,16,17,18)
Definition date:	2017-05-02
Last modified:	2024-09-27
Release date:	2018-04-04
Identifier:	3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine

99W

99W
Name:	(S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide
Formula:	C21 H28 F3 N5 O3
SMILES:	Fc1cc(F)cc(F)c1NCC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
InChi:	InChI=1S/C21H28F3N5O3/c1-11(2)5-17(21(32)28-14(9-25)6-12-3-4-26-20(12)31)29-18(30)10-27-19-15(23)7-13(22)8-16(19)24/h7-9,11-12,14,17,25,27H,3-6,10H2,1-2H3,(H,26,31)(H,28,32)(H,29,30)/b25-9-/t12-,14-,17-/m0/s1
Synonyms:	N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Definition date:	2021-10-06
Last modified:	2024-09-27
Release date:	2022-10-05
Identifier:	N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

99Y

99Y
Name:	4-carboxy-D-phenylalanine
Formula:	C10 H11 N O4
SMILES:	C(N)(Cc1ccc(C(=O)O)cc1)C(=O)O
InChi:	InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m1/s1
Definition date:	2017-04-11
Last modified:	2024-09-27
Release date:	2017-11-15
Identifier:	4-carboxy-D-phenylalanine

9AB

9AB
Name:	8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid
Formula:	C15 H16 Br4 N2 O2
SMILES:	OC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c12
InChi:	InChI=1S/C15H16Br4N2O2/c16-10-11(17)13(19)15-14(12(10)18)20-8-21(15)7-5-3-1-2-4-6-9(22)23/h8H,1-7H2,(H,22,23)
Definition date:	2017-05-03
Last modified:	2024-09-27
Release date:	2020-01-29
Identifier:	8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid

9AC

9AC
Name:	9-ACRIDINECARBONYL
Formula:	C14 H9 N O2
SMILES:	O=Cc1c3c(nc2c1cccc2)cccc3
InChi:	InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)
Synonyms:	9-ACRIDINOYL
Definition date:	2000-11-10
Last modified:	2024-09-27
Identifier:	acridine-9-carbaldehyde

9AI

9AI
Name:	N-prop-2-en-1-ylthioformamide
Formula:	C4 H7 N S
SMILES:	S=CNCC=C
InChi:	InChI=1S/C4H7NS/c1-2-3-5-4-6/h2,4H,1,3H2,(H,5,6)
Definition date:	2013-12-17
Last modified:	2024-09-27
Release date:	2014-03-05
Identifier:	N-prop-2-en-1-ylthioformamide

9AT

9AT
Name:	(2S,3R)-2-amino-3-hydroxy-butanamide
Formula:	C4 H10 N2 O2
SMILES:	C[CH](O)[CH](N)C(N)=O
InChi:	InChI=1S/C4H10N2O2/c1-2(7)3(5)4(6)8/h2-3,7H,5H2,1H3,(H2,6,8)/t2-,3+/m1/s1
Synonyms:	AMIDATED THREONINE
Definition date:	2011-02-10
Last modified:	2024-09-27
Identifier:	(2S,3R)-2-amino-3-hydroxy-butanamide

9BB

9BB
Name:	trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid
Formula:	C10 H16 N2 O4 S
SMILES:	O=C(OC1CCC(C(=O)O)CC1)NC(=CS)N
InChi:	InChI=1S/C10H16N2O4S/c11-8(5-17)12-10(15)16-7-3-1-6(2-4-7)9(13)14/h5-7,17H,1-4,11H2,(H,12,15)(H,13,14)/b8-5+/t6-,7-
Definition date:	2012-01-04
Last modified:	2024-09-27
Identifier:	trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid

9BE

9BE
Name:	N-benzylthioformamide
Formula:	C8 H9 N S
SMILES:	S=CNCc1ccccc1
InChi:	InChI=1S/C8H9NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
Definition date:	2013-12-17
Last modified:	2024-09-27
Release date:	2014-03-05
Identifier:	N-benzylthioformamide

9C1

9C1
Name:	2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose
Formula:	C10 H16 Cl N O6
SMILES:	C(=C/CCl)C(=O)NC1C(C(C(CO)OC1O)O)O
InChi:	InChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1
Synonyms:	2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucose
Definition date:	2017-04-18
Last modified:	2024-09-27
Release date:	2017-10-18
Identifier:	2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose

9CD

9CD
Name:	2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose
Formula:	C10 H17 N O6
SMILES:	OC1C(C(OC(C1O)CO)O)NC([C@H]=CC)=O
InChi:	InChI=1S/C10H17NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h2-3,5,7-10,12,14-16H,4H2,1H3,(H,11,13)/b3-2+/t5-,7-,8-,9-,10-/m1/s1
Synonyms:	2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucose
Definition date:	2017-04-18
Last modified:	2024-09-27
Release date:	2017-10-18
Identifier:	2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose

9CT

9CT
Name:	~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide
Formula:	C23 H26 N4 O4
SMILES:	CCC(=O)Nc1ccccc1C(=O)Nc2[nH]nc(CCc3cc(OC)cc(OC)c3)c2
InChi:	InChI=1S/C23H26N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,24,28)(H2,25,26,27,29)
Definition date:	2017-05-09
Last modified:	2024-09-27
Release date:	2018-04-04
Identifier:	~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide

9DK

9DK
Name:	3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid
Formula:	C10 H15 N3 O3
SMILES:	CC(C)(C(O)=O)C(=O)NCCc1c[nH]cn1
InChi:	InChI=1S/C10H15N3O3/c1-10(2,9(15)16)8(14)12-4-3-7-5-11-6-13-7/h5-6H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)
Definition date:	2017-05-11
Last modified:	2024-09-27
Release date:	2017-06-14
Identifier:	3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid

9DQ

9DQ
Name:	(2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid
Formula:	C4 H7 N5 O2
SMILES:	N[CH](Cc1[nH]nnn1)C(O)=O
InChi:	InChI=1S/C4H7N5O2/c5-2(4(10)11)1-3-6-8-9-7-3/h2H,1,5H2,(H,10,11)(H,6,7,8,9)/t2-/m0/s1
Definition date:	2017-05-11
Last modified:	2024-09-27
Release date:	2017-06-14
Identifier:	(2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid

9DW

9DW
Name:	(2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid
Formula:	C18 H21 N O3
SMILES:	CCc1cc(OC)ccc1c2ccc(C[CH](N)C(O)=O)cc2
InChi:	InChI=1S/C18H21NO3/c1-3-13-11-15(22-2)8-9-16(13)14-6-4-12(5-7-14)10-17(19)18(20)21/h4-9,11,17H,3,10,19H2,1-2H3,(H,20,21)/t17-/m0/s1
Definition date:	2017-05-11
Last modified:	2024-09-27
Release date:	2017-06-14
Identifier:	(2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid

9DZ

9DZ
Name:	(2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide
Formula:	C13 H20 N2 O
SMILES:	Cc1cc(C)cc(CCC[CH](N)C(N)=O)c1
InChi:	InChI=1S/C13H20N2O/c1-9-6-10(2)8-11(7-9)4-3-5-12(14)13(15)16/h6-8,12H,3-5,14H2,1-2H3,(H2,15,16)/t12-/m0/s1
Definition date:	2017-05-11
Last modified:	2024-09-27
Release date:	2017-06-14
Identifier:	(2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide

9E7

9E7
Name:	N~6~-(sulfanylmethyl)-L-lysine
Formula:	C7 H16 N2 O2 S
SMILES:	C(O)(C(N)CCCCNCS)=O
InChi:	InChI=1S/C7H16N2O2S/c8-6(7(10)11)3-1-2-4-9-5-12/h6,9,12H,1-5,8H2,(H,10,11)/t6-/m0/s1
Definition date:	2017-04-24
Last modified:	2024-09-27
Release date:	2018-04-25
Identifier:	N~6~-(sulfanylmethyl)-L-lysine

9EF

9EF
Name:	N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:	C13 H26 N3 O8 P
SMILES:	O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O)C)=O)O)C
InChi:	InChI=1S/C13H26N3O8P/c1-9(17)14-6-7-15-10(18)4-5-16-12(20)11(19)13(2,3)8-24-25(21,22)23/h11,19H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,20)(H2,21,22,23)/t11-/m0/s1
Definition date:	2018-03-27
Last modified:	2024-09-27
Release date:	2018-06-13
Identifier:	N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

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