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A1ILA

A1ILA
Name:	11-(4-aminocyclohexyl)-16-chloro-1,15-dihydroxy-10,10-dioxo-10lambda6-thia-2,11lambda6-diaza-1lambda6,15lambda6-diphospha-3-phosphoniapentacyclo[7.5.1.01,15.03,15.013,15]hexadecan-12-one
Formula:	C25 H30 Cl N4 O5 S2
SMILES:	N[CH]1CC[CH](CC1)N2CCCCC[n+]3c(N[S](=O)(=O)c4ccc(O)c(c4)C2=O)sc5c(Cl)ccc(O)c35
InChi:	InChI=1S/C25H29ClN4O5S2/c26-19-9-11-21(32)22-23(19)36-25-28-37(34,35)17-8-10-20(31)18(14-17)24(33)29(12-2-1-3-13-30(22)25)16-6-4-15(27)5-7-16/h8-11,14-16H,1-7,12-13,27H2,(H2,31,32,33)/p+1/b28-25-/t15-,16+
Definition date:	2024-08-14
Last modified:	2025-04-11
Release date:	2025-04-16

A1ILF

A1ILF
Name:	(3Z)-18-(4-aminocyclohexyl)-21-[4-(4-amino-1-piperidyl)-1-piperidyl]-7-chloro-10-hydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one
Formula:	C34 H47 Cl N8 O4 S2
SMILES:	N[CH]1CC[CH](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N5CC[CH](CC5)N6CC[CH](N)CC6)c(c4)C2=O)Sc7c(Cl)ccc(O)c37
InChi:	InChI=1S/C34H47ClN8O4S2/c35-28-8-9-29(44)30-31(28)48-34-39-49(46,47)26-20-27(32(38-21-26)41-18-12-24(13-19-41)40-16-10-23(37)11-17-40)33(45)42(14-2-1-3-15-43(30)34)25-6-4-22(36)5-7-25/h8-9,20-25,44H,1-7,10-19,36-37H2/b39-34-/t22-,25+
Definition date:	2024-08-15
Last modified:	2025-04-11
Release date:	2025-04-16

A1IMA

A1IMA
Name:	(3Z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-piperazin-1-yl-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one
Formula:	C28 H36 Cl N7 O4 S2
SMILES:	N[CH]1CC[CH](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N5CCNCC5)c(c4)C2=O)Sc6c(Cl)ccc(O)c36
InChi:	InChI=1S/C28H36ClN7O4S2/c29-22-8-9-23(37)24-25(22)41-28-33-42(39,40)20-16-21(26(32-17-20)34-14-10-31-11-15-34)27(38)35(12-2-1-3-13-36(24)28)19-6-4-18(30)5-7-19/h8-9,16-19,31,37H,1-7,10-15,30H2/b33-28-/t18-,19+
Definition date:	2024-08-20
Last modified:	2025-04-11
Release date:	2025-04-16

A1IMB

A1IMB
Name:	(3E,15S)-17-(cis-4-aminocyclohexyl)-7-chloro-10,15,20-trihydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,17-triazatetracyclo[17.3.1.04,12.06,11]tricosa-1(22),3,6(11),7,9,19(23),20-heptaen-18-one
Formula:	C24 H27 Cl N4 O6 S2
SMILES:	N[CH]1CC[CH](CC1)N2C[CH](O)CCN3C(=N[S](=O)(=O)c4ccc(O)c(c4)C2=O)Sc5c(Cl)ccc(O)c35
InChi:	InChI=1S/C24H27ClN4O6S2/c25-18-6-8-20(32)21-22(18)36-24-27-37(34,35)16-5-7-19(31)17(11-16)23(33)29(12-15(30)9-10-28(21)24)14-3-1-13(26)2-4-14/h5-8,11,13-15,30-32H,1-4,9-10,12,26H2/b27-24-/t13-,14+,15-/m0/s1
Definition date:	2024-08-20
Last modified:	2025-04-11
Release date:	2025-04-16

A1IRQ

A1IRQ
Name:	(2~{S},5~{R})-5-(3-hydroxyphenyl)-1-[2-[[(2~{S})-3-(4-hydroxyphenyl)-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
Formula:	C22 H24 N2 O6 S
SMILES:	OC(=O)[CH]1CC[CH](N1C(=O)CNC(=O)[CH](S)Cc2ccc(O)cc2)c3cccc(O)c3
InChi:	InChI=1S/C22H24N2O6S/c25-15-6-4-13(5-7-15)10-19(31)21(28)23-12-20(27)24-17(8-9-18(24)22(29)30)14-2-1-3-16(26)11-14/h1-7,11,17-19,25-26,31H,8-10,12H2,(H,23,28)(H,29,30)/t17-,18+,19+/m1/s1
Definition date:	2024-10-09
Last modified:	2025-04-11
Release date:	2025-04-16
Identifier:	(2~{S},5~{R})-5-(3-hydroxyphenyl)-1-[2-[[(2~{S})-3-(4-hydroxyphenyl)-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid

A1IRR

A1IRR
Name:	(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
Formula:	C23 H26 N2 O4 S
SMILES:	Cc1ccc(cc1)[CH]2CC[CH](N2C(=O)CNC(=O)[CH](S)Cc3ccccc3)C(O)=O
InChi:	InChI=1S/C23H26N2O4S/c1-15-7-9-17(10-8-15)18-11-12-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-5-3-2-4-6-16/h2-10,18-20,30H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,19+,20+/m1/s1
Definition date:	2024-10-09
Last modified:	2025-04-11
Release date:	2025-04-16
Identifier:	(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid

A1IRS

A1IRS
Name:	(2~{S})-2-[[(2~{S})-6-azanyl-2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
Formula:	C26 H32 N4 O4 S
SMILES:	NCCCC[CH](NC(=O)[CH](S)Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
InChi:	InChI=1S/C26H32N4O4S/c27-13-7-6-12-21(29-25(32)23(35)14-17-8-2-1-3-9-17)24(31)30-22(26(33)34)15-18-16-28-20-11-5-4-10-19(18)20/h1-5,8-11,16,21-23,28,35H,6-7,12-15,27H2,(H,29,32)(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1
Definition date:	2024-10-09
Last modified:	2025-04-11
Release date:	2025-04-16
Identifier:	(2~{S})-2-[[(2~{S})-6-azanyl-2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid

A1JAQ

A1JAQ
Name:	1-amino-1,6-dideoxy-beta-L-galacto-hexopyranose
Formula:	C6 H13 N O4
SMILES:	C[CH]1O[CH](N)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C6H13NO4/c1-2-3(8)4(9)5(10)6(7)11-2/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5-,6-/m0/s1
Synonyms:	1-amino-1-deoxy-b-L-fucopyranoside
Definition date:	2025-04-09
Last modified:	2025-04-11
Release date:	2025-04-16
Identifier:	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-azanyl-6-methyl-oxane-3,4,5-triol

A1L1O

A1L1O
Name:	1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one
Formula:	C19 H18 F3 N O
SMILES:	CCC(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F
InChi:	InChI=1S/C19H18F3NO/c1-2-18(24)23-10-9-14-3-4-15(11-16(14)12-23)13-5-7-17(8-6-13)19(20,21)22/h3-8,11H,2,9-10,12H2,1H3
Definition date:	2024-05-08
Last modified:	2025-04-11
Release date:	2025-04-16
Identifier:	1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one

A1L8X

A1L8X
Name:	3-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one
Formula:	C17 H14 O7
SMILES:	COc1ccc(cc1O)C2=C(OC)C(=O)c3c(O)cc(O)cc3O2
InChi:	InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
Definition date:	2025-04-02
Last modified:	2025-04-11
Release date:	2025-04-16
Identifier:	3-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one

PMF

PMF
Name:	phenylmethylsulfonyl fluoride
Formula:	C7 H7 F O2 S
SMILES:	O=S(F)(=O)Cc1ccccc1
InChi:	InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
Synonyms:	PMSF
Definition date:	2001-03-29
Last modified:	2025-04-10
Release date:	2019-01-16
Identifier:	phenylmethanesulfonyl fluoride

DHL

DHL
Name:	2-AMINO-ETHANETHIOL
Formula:	C2 H7 N S
SMILES:	SCCN
InChi:	InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
Synonyms:	2,3-DESHYDROLANTHIONINE
Definition date:	1999-11-22
Last modified:	2025-04-09
Identifier:	2-aminoethanethiol

HLA

HLA
Name:	4,6-O-[(1R)-1-carboxyethylidene]-D-galactopyranose
Formula:	C9 H14 O8
SMILES:	O=C(O)C1(C)OCC2OC(O)C(O)C(O)C2O1
InChi:	InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1
Definition date:	2018-07-10
Last modified:	2025-04-09
Release date:	2019-07-17
Identifier:	4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranose

A1A0U

A1A0U
Name:	(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
Formula:	C24 H32 N2 O3
SMILES:	COc1ccc2cc(ccc2c1)C(=NOC)C1CCCN(C1)C1CCC(O)CC1
InChi:	InChI=1S/C24H32N2O3/c1-28-23-12-7-17-14-19(6-5-18(17)15-23)24(25-29-2)20-4-3-13-26(16-20)21-8-10-22(27)11-9-21/h5-7,12,14-15,20-22,27H,3-4,8-11,13,16H2,1-2H3/b25-24-/t20-,21-,22+/m1/s1
Definition date:	2024-08-02
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol

A1A0V

A1A0V
Name:	{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
Formula:	C23 H29 N O3
SMILES:	COc1ccc2cc(ccc2c1)C(=O)C1CCCN(C1)C1CCC(O)CC1
InChi:	InChI=1S/C23H29NO3/c1-27-22-11-6-16-13-18(5-4-17(16)14-22)23(26)19-3-2-12-24(15-19)20-7-9-21(25)10-8-20/h4-6,11,13-14,19-21,25H,2-3,7-10,12,15H2,1H3/t19-,20-,21+/m1/s1
Definition date:	2024-08-02
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone

A1AHQ

A1AHQ
Name:	4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
Formula:	C14 H7 F6 N3 O2 S
SMILES:	N#Cc1cc(sc1C(F)(F)F)C(=O)NC=1C=C(F)C(=O)N(CC(F)F)C=1
InChi:	InChI=1S/C14H7F6N3O2S/c15-8-2-7(4-23(13(8)25)5-10(16)17)22-12(24)9-1-6(3-21)11(26-9)14(18,19)20/h1-2,4,10H,5H2,(H,22,24)
Definition date:	2024-03-11
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide

A1AKY

A1AKY
Name:	6-hydroxy-2-phenyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione
Formula:	C11 H7 N3 O3 S
SMILES:	O=C1Nc2sc(nc2C(=O)N1O)c1ccccc1
InChi:	InChI=1S/C11H7N3O3S/c15-10-7-9(13-11(16)14(10)17)18-8(12-7)6-4-2-1-3-5-6/h1-5,17H,(H,13,16)
Definition date:	2024-04-05
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	6-hydroxy-2-phenyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione

ZI0

ZI0
Name:	N-MALONYL-PROLINE
Formula:	C8 H11 N O5
SMILES:	OC(=O)CC(=O)N1CCC[CH]1C(O)=O
InChi:	InChI=1S/C8H11NO5/c10-6(4-7(11)12)9-3-1-2-5(9)8(13)14/h5H,1-4H2,(H,11,12)(H,13,14)/t5-/m0/s1
Synonyms:	1-(3-oxidanyl-3-oxidanylidene-propanoyl)pyrrolidine-2-carboxylic acid
Definition date:	2024-01-22
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	1-(3-oxidanyl-3-oxidanylidene-propanoyl)pyrrolidine-2-carboxylic acid

WMU

WMU
Name:	3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridin-4-yl-benzenesulfonamide
Formula:	C11 H10 N2 O4 S2
SMILES:	O=S(=O)(Nc1ccncc1)c1cccc(c1)S(=O)=O
InChi:	InChI=1S/C11H10N2O4S2/c14-18(15)10-2-1-3-11(8-10)19(16,17)13-9-4-6-12-7-5-9/h1-8,18H,(H,12,13)
Definition date:	2022-09-29
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	3-(dioxo-lambda~6~-sulfanyl)-N-(pyridin-4-yl)benzene-1-sulfonamide

WN3

WN3
Name:	3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridazin-3-yl-benzenesulfonamide
Formula:	C10 H9 N3 O4 S2
SMILES:	O=S(=O)(Nc1cccnn1)c1cccc(c1)S(=O)=O
InChi:	InChI=1S/C10H9N3O4S2/c14-18(15)8-3-1-4-9(7-8)19(16,17)13-10-5-2-6-11-12-10/h1-7,18H,(H,12,13)
Definition date:	2022-09-29
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	3-(dioxo-lambda~6~-sulfanyl)-N-(pyridazin-3-yl)benzene-1-sulfonamide

A1BGE

A1BGE
Name:	5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
Formula:	C20 H31 N9 O6 S2
SMILES:	O=C1NC2C(CCCCCNS(=O)(=O)NCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)SCC2N1
InChi:	InChI=1S/C20H31N9O6S2/c21-17-14-18(23-8-22-17)29(9-24-14)19-16(31)15(30)11(35-19)6-26-37(33,34)25-5-3-1-2-4-12-13-10(7-36-12)27-20(32)28-13/h8-13,15-16,19,25-26,30-31H,1-7H2,(H2,21,22,23)(H2,27,28,32)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
Definition date:	2024-11-10
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine

A1BGF

A1BGF
Name:	5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
Formula:	C22 H30 N10 O4 S
SMILES:	O=C1NC2C(CCCCCc3cn(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)nn3)SCC2N1
InChi:	InChI=1S/C22H30N10O4S/c23-19-16-20(25-9-24-19)32(10-26-16)21-18(34)17(33)13(36-21)7-31-6-11(29-30-31)4-2-1-3-5-14-15-12(8-37-14)27-22(35)28-15/h6,9-10,12-15,17-18,21,33-34H,1-5,7-8H2,(H2,23,24,25)(H2,27,28,35)/t12-,13+,14-,15-,17+,18+,21+/m0/s1
Definition date:	2024-11-10
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine

A1BIE

A1BIE
Name:	N~6~-(2-methylprop-2-enoyl)-L-lysine
Formula:	C10 H18 N2 O3
SMILES:	NC(CCCCNC(=O)C(=C)C)C(=O)O
InChi:	InChI=1S/C10H18N2O3/c1-7(2)9(13)12-6-4-3-5-8(11)10(14)15/h8H,1,3-6,11H2,2H3,(H,12,13)(H,14,15)/t8-/m0/s1
Definition date:	2024-11-25
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	N~6~-(2-methylprop-2-enoyl)-L-lysine

A1BVQ

A1BVQ
Name:	N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
Formula:	C25 H25 N3 O6
SMILES:	O=C1COc2ccc(cc2N1)C(=O)NC1COC(CCc2ccnc3ccc(OC)cc23)OC1
InChi:	InChI=1S/C25H25N3O6/c1-31-18-4-5-20-19(11-18)15(8-9-26-20)3-7-24-33-12-17(13-34-24)27-25(30)16-2-6-22-21(10-16)28-23(29)14-32-22/h2,4-6,8-11,17,24H,3,7,12-14H2,1H3,(H,27,30)(H,28,29)
Definition date:	2025-01-31
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

A1EMO

A1EMO
Name:	6-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-4-oxidanyl-pyran-2-one
Formula:	C14 H16 O3
SMILES:	CC=C(C)C=CC=C(C)C1=CC(=CC(=O)O1)O
InChi:	InChI=1S/C14H16O3/c1-4-10(2)6-5-7-11(3)13-8-12(15)9-14(16)17-13/h4-9,15H,1-3H3/b6-5+,10-4+,11-7+
Definition date:	2025-03-04
Last modified:	2025-04-04
Release date:	2025-04-09
Identifier:	6-[(2~{E},4~{E},6~{E})-6-methylocta-2,4,6-trien-2-yl]-4-oxidanyl-pyran-2-one

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243083

數據於2025-10-15公開中

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