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91G

91G
Name:	N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
Formula:	C30 H33 Cl N6 O3
SMILES:	N1(CCN(CC1)C(CC)=O)c5c2c(cc(c(Cl)c2)c3cc(O)cc4c3cccc4)nc(NCCC(=O)N(C)C)n5
InChi:	InChI=1S/C30H33ClN6O3/c1-4-27(39)36-11-13-37(14-12-36)29-24-17-25(31)23(22-16-20(38)15-19-7-5-6-8-21(19)22)18-26(24)33-30(34-29)32-10-9-28(40)35(2)3/h5-8,15-18,38H,4,9-14H2,1-3H3,(H,32,33,34)
Definition date:	2017-03-27
Last modified:	2024-09-27
Release date:	2017-08-23
Identifier:	N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide

91I

91I
Name:	(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C25 H34 N4 O5
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O)CCc1ccccc1
InChi:	InChI=1S/C25H34N4O5/c1-25(2)16-13-29(18(30)9-8-14-6-4-3-5-7-14)20(19(16)25)24(34)28-17(21(31)22(26)32)12-15-10-11-27-23(15)33/h3-7,15-17,19-21,31H,8-13H2,1-2H3,(H2,26,32)(H,27,33)(H,28,34)/t15-,16-,17-,19-,20-,21+/m0/s1
Definition date:	2021-10-04
Last modified:	2024-09-27
Release date:	2022-10-05
Identifier:	(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

91S

91S
Name:	(S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one
Formula:	C21 H19 Cl F2 N4 O2
SMILES:	O=C(N1CCN(CC1)c2c3c(ncn2)c(F)c(c(c3)Cl)c4c(O)cccc4F)CC
InChi:	InChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h3-5,10-11,29H,2,6-9H2,1H3
Definition date:	2017-03-27
Last modified:	2024-09-27
Release date:	2018-02-07
Identifier:	1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one

91Z

91Z
Name:	(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C24 H30 F3 N5 O5
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O)CNc1c(F)cc(F)cc1F
InChi:	InChI=1S/C24H30F3N5O5/c1-24(2)12-9-32(16(33)8-30-18-13(26)6-11(25)7-14(18)27)19(17(12)24)23(37)31-15(20(34)21(28)35)5-10-3-4-29-22(10)36/h6-7,10,12,15,17,19-20,30,34H,3-5,8-9H2,1-2H3,(H2,28,35)(H,29,36)(H,31,37)/t10-,12-,15-,17-,19-,20+/m0/s1
Definition date:	2021-10-04
Last modified:	2024-09-27
Release date:	2022-10-05
Identifier:	(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

92B

92B
Name:	(3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
Formula:	C12 H16 N2 O3
SMILES:	OC(=O)[CH]1CC[CH]2C=C[CH]3CCN[CH]3C(=O)N12
InChi:	InChI=1S/C12H16N2O3/c15-11-10-7(5-6-13-10)1-2-8-3-4-9(12(16)17)14(8)11/h1-2,7-10,13H,3-6H2,(H,16,17)/t7-,8-,9-,10-/m0/s1
Definition date:	2017-04-03
Last modified:	2024-09-27
Release date:	2017-06-14
Identifier:	(3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid

92V

92V
Name:	1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
Formula:	C15 H16 F3 N3 O2 S
SMILES:	c1c(ccc(c1)n2c(c(cn2)C(NCCCS)=O)C(F)(F)F)OC
InChi:	InChI=1S/C15H16F3N3O2S/c1-23-11-5-3-10(4-6-11)21-13(15(16,17)18)12(9-20-21)14(22)19-7-2-8-24/h3-6,9,24H,2,7-8H2,1H3,(H,19,22)
Definition date:	2017-03-30
Last modified:	2024-09-27
Release date:	2017-10-25
Identifier:	1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

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

9CP

9CP
Name:	(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
Formula:	C8 H13 N3 O6 S
SMILES:	C1(C=C(C)C(CN1C=O)NOS(O)(=O)=O)C(=O)N
InChi:	InChI=1S/C8H13N3O6S/c1-5-2-7(8(9)13)11(4-12)3-6(5)10-17-18(14,15)16/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7-/m0/s1
Definition date:	2017-04-19
Last modified:	2024-09-27
Release date:	2017-06-07
Identifier:	(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide

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