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XK6

XK6
Name:	8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:	C10 H6 F N O5 S
SMILES:	FS(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O
InChi:	InChI=1S/C10H6FNO5S/c11-18(16,17)7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
Definition date:	2023-11-03
Last modified:	2024-09-27
Release date:	2024-09-25
Identifier:	8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

S99

S99
Name:	7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
Formula:	C21 H24 N2 O3
SMILES:	n3c(c1nc(oc1)C(O)(O)CCCCCCc2ccccc2)cccc3
InChi:	InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-19(16-26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2
Definition date:	2009-05-19
Last modified:	2024-09-27
Identifier:	7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol

YPK

YPK
Name:	[(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
Formula:	C26 H41 N7 O3
SMILES:	CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12
InChi:	InChI=1S/C26H41N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h15-16,18,20-21,29H,6-14,17H2,1-5H3/t21-/m0/s1
Synonyms:	HYDROXYETHYLAMINE BACE INHIBITOR
Definition date:	2023-12-08
Last modified:	2024-09-27
Release date:	2024-05-29
Identifier:	[(3~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

UON

UON
Name:	4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde
Formula:	C15 H11 Cl N2 O2
SMILES:	COc1ccc2n(c(Cl)nc2c1)c3ccc(C=O)cc3
InChi:	InChI=1S/C15H11ClN2O2/c1-20-12-6-7-14-13(8-12)17-15(16)18(14)11-4-2-10(9-19)3-5-11/h2-9H,1H3
Definition date:	2021-03-03
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde

PUK

PUK
Name:	N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine
Formula:	C18 H22 N2 O2
SMILES:	O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccccc2
InChi:	InChI=1S/C18H22N2O2/c19-16(11-14-7-3-1-4-8-14)13-20-17(18(21)22)12-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13,19H2,(H,21,22)/t16-,17-/m0/s1
Definition date:	2009-02-06
Last modified:	2024-09-27
Identifier:	N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine

VHM

VHM
Name:	N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
Formula:	C29 H44 N4 O6
SMILES:	c1ccc(cc1)COC(NC(C(C)C)C(=O)NC(C(NC(CC2C(NCC2)=O)CO)=O)CC3CCCCC3)=O
InChi:	InChI=1S/C29H44N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h4,7-8,11-12,19-20,22-25,34H,3,5-6,9-10,13-18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1
Definition date:	2020-08-12
Last modified:	2024-09-27
Release date:	2020-12-23
Identifier:	N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide

YCH

YCH
Name:	[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol
Formula:	C3 H7 B O4
SMILES:	OC[CH]1COB(O)O1
InChi:	InChI=1S/C3H7BO4/c5-1-3-2-7-4(6)8-3/h3,5-6H,1-2H2/t3-/m0/s1
Definition date:	2023-06-13
Last modified:	2024-09-27
Release date:	2024-01-17
Identifier:	[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol

T2V

T2V
Name:	1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one
Formula:	C14 H16 N2 O S
SMILES:	n2c(C1CCCN(C1)C(C)=O)sc3c2cccc3
InChi:	InChI=1S/C14H16N2OS/c1-10(17)16-8-4-5-11(9-16)14-15-12-6-2-3-7-13(12)18-14/h2-3,6-7,11H,4-5,8-9H2,1H3/t11-/m1/s1
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one

X6T

X6T
Name:	(1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C30 H46 F3 N5 O6
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CC(C)(C)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C30H46F3N5O6/c1-27(2,3)21(36-26(44)30(31,32)33)25(43)38-12-16-18(29(16,6)7)19(38)23(41)35-17(11-15-9-8-10-34-22(15)40)20(39)24(42)37-13-28(4,5)14-37/h15-21,39H,8-14H2,1-7H3,(H,34,40)(H,35,41)(H,36,44)/t15-,16-,17-,18-,19-,20+,21+/m0/s1
Definition date:	2022-11-02
Last modified:	2024-09-27
Release date:	2023-10-11
Identifier:	(1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

XZ6

XZ6
Name:	7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Formula:	C8 H9 N2 O2 S
SMILES:	Cc1csc2N=C(CO)CC(=O)[n]12
InChi:	InChI=1S/C8H9N2O2S/c1-5-4-13-8-9-6(3-11)2-7(12)10(5)8/h4,11H,2-3H2,1H3
Definition date:	2023-11-14
Last modified:	2024-09-27
Release date:	2024-02-14
Identifier:	7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one

VHP

VHP
Name:	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C29 H46 N4 O7
SMILES:	c1ccc(cc1)COC(NC(C(=O)NC(C(=O)NC(CC2C(NCC2)=O)CO)CC(C)C)C(C)OC(C)(C)C)=O
InChi:	InChI=1S/C29H46N4O7/c1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h7-11,18-19,21-24,34H,12-17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t19-,21+,22+,23+,24+/m1/s1
Definition date:	2020-08-13
Last modified:	2024-09-27
Release date:	2020-12-23
Identifier:	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

O7D

O7D
Name:	4-methoxy-N-methyl-L-tryptophan
Formula:	C13 H16 N2 O3
SMILES:	CNC(Cc1cnc2cccc(c12)OC)C(=O)O
InChi:	InChI=1S/C13H16N2O3/c1-14-10(13(16)17)6-8-7-15-9-4-3-5-11(18-2)12(8)9/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m0/s1
Definition date:	2019-06-17
Last modified:	2024-09-27
Release date:	2020-05-13
Identifier:	4-methoxy-N-methyl-L-tryptophan

T2W

T2W
Name:	[(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate
Formula:	C27 H44 N2 O5
SMILES:	CNC(=O)O[CH](C)C=CC(=O)N[CH]1CC[CH](CC1)CC=C(C)C=C[CH]2C[C](C)(O)CC(C)(C)O2
InChi:	InChI=1S/C27H44N2O5/c1-19(8-15-23-17-27(5,32)18-26(3,4)34-23)7-10-21-11-13-22(14-12-21)29-24(30)16-9-20(2)33-25(31)28-6/h7-9,15-16,20-23,32H,10-14,17-18H2,1-6H3,(H,28,31)(H,29,30)/b15-8+,16-9-,19-7+/t20-,21-,22+,23+,27+/m0/s1
Definition date:	2020-12-14
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	[(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate

S9E

S9E
Name:	6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde
Formula:	C9 H6 Br N3 O
SMILES:	Brc1nccn1c2ccc(C=O)cn2
InChi:	InChI=1S/C9H6BrN3O/c10-9-11-3-4-13(9)8-2-1-7(6-14)5-12-8/h1-6H
Definition date:	2020-11-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde

PUO

PUO
Name:	1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
Formula:	C24 H24 Cl F N2 O3
SMILES:	CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
InChi:	InChI=1S/C24H24ClFN2O3/c1-3-6-15-11-16-12-27-9-10-28(20(30)4-2)13-17(27)14-31-24(16)23(26)21(15)22-18(25)7-5-8-19(22)29/h5,7-8,11,17,29H,4,9-10,12-14H2,1-2H3/t17-/m1/s1
Definition date:	2022-10-04
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one

T2X

T2X
Name:	(2R)-2-hydroxy-5-methylhexanoic acid
Formula:	C7 H14 O3
SMILES:	CC(C)CCC(O)C(O)=O
InChi:	InChI=1S/C7H14O3/c1-5(2)3-4-6(8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1
Definition date:	2022-07-15
Last modified:	2024-09-27
Release date:	2023-05-24
Identifier:	(2R)-2-hydroxy-5-methylhexanoic acid

ZS8

ZS8
Name:	(2S)-2-amino-2-methyldec-8-ynoic acid
Formula:	C11 H19 N O2
SMILES:	NC(C(=O)O)(C)CCCCCC#CC
InChi:	InChI=1S/C11H19NO2/c1-3-4-5-6-7-8-9-11(2,12)10(13)14/h5-9,12H2,1-2H3,(H,13,14)/t11-/m0/s1
Definition date:	2016-04-06
Last modified:	2024-09-27
Release date:	2016-10-19
Identifier:	(2S)-2-amino-2-methyldec-8-ynoic acid

YPP

YPP
Name:	Hydrolyzed piperacillin
Formula:	C23 H29 N5 O8 S
SMILES:	O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
InChi:	InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17-/m1/s1
Synonyms:	(2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Definition date:	2011-01-06
Last modified:	2024-09-27
Identifier:	(2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

T2Y

T2Y
Name:	N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide
Formula:	C10 H11 N O3
SMILES:	c2cc1c(OCO1)cc2CNC(C)=O
InChi:	InChI=1S/C10H11NO3/c1-7(12)11-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3,(H,11,12)
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide

ZS9

ZS9
Name:	dehydrocostus lactone, bound form
Formula:	C15 H20 O2
SMILES:	C=C1CCC2C(C)C(=O)OC2C2C1CCC2=C
InChi:	InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14+/m0/s1
Definition date:	2023-07-03
Last modified:	2024-09-27
Release date:	2024-07-03
Identifier:	(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one

5PV

5PV
Name:	5-PHENYLVALERIC ACID
Formula:	C11 H14 O2
SMILES:	O=C(O)CCCCc1ccccc1
InChi:	InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	5-phenylpentanoic acid

YCK

YCK
Name:	N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
Formula:	C17 H35 N4 O8 P
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(N)CC(C)C
InChi:	InChI=1S/C17H35N4O8P/c1-11(2)9-12(18)15(24)21-8-7-19-13(22)5-6-20-16(25)14(23)17(3,4)10-29-30(26,27)28/h11-12,14,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,25)(H,21,24)(H2,26,27,28)/t12-,14-/m0/s1
Definition date:	2023-01-24
Last modified:	2024-09-27
Release date:	2023-06-21
Identifier:	N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide

UOT

UOT
Name:	4-(2-chloranyl-6-methoxy-benzimidazol-1-yl)benzaldehyde
Formula:	C15 H11 Cl N2 O2
SMILES:	COc1ccc2nc(Cl)n(c3ccc(C=O)cc3)c2c1
InChi:	InChI=1S/C15H11ClN2O2/c1-20-12-6-7-13-14(8-12)18(15(16)17-13)11-4-2-10(9-19)3-5-11/h2-9H,1H3
Definition date:	2021-03-03
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(2-chloranyl-6-methoxy-benzimidazol-1-yl)benzaldehyde

O7G

O7G
Name:	N,N-dimethyl-L-valine
Formula:	C7 H15 N O2
SMILES:	N(C)(C)C(C(=O)O)C(C)C
InChi:	InChI=1S/C7H15NO2/c1-5(2)6(7(9)10)8(3)4/h5-6H,1-4H3,(H,9,10)/t6-/m0/s1
Definition date:	2019-06-17
Last modified:	2024-09-27
Release date:	2020-05-13
Identifier:	N,N-dimethyl-L-valine

Z9J

Z9J
Name:	3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}propanoic acid
Formula:	C13 H19 N O2 S2
SMILES:	NCCSCc1cccc(CSCCC(O)=O)c1
InChi:	InChI=1S/C13H19NO2S2/c14-5-7-18-10-12-3-1-2-11(8-12)9-17-6-4-13(15)16/h1-3,8H,4-7,9-10,14H2,(H,15,16)
Synonyms:	3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid
Definition date:	2024-01-22
Last modified:	2024-09-27
Release date:	2024-04-24
Identifier:	3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid

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