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S8E

S8E
Name:	5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine
Formula:	C9 H19 Br N5 O4 P
SMILES:	CCN[P](=O)(NCCBr)OCc1cnc(N(O)O)n1C
InChi:	InChI=1S/C9H19BrN5O4P/c1-3-12-20(18,13-5-4-10)19-7-8-6-11-9(14(8)2)15(16)17/h6,16-17H,3-5,7H2,1-2H3,(H2,12,13,18)/t20-/m1/s1
Definition date:	2020-11-11
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine

U9X

U9X
Name:	[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate
Formula:	C34 H60 N4 O7
SMILES:	CC[CH](C)[CH](N(C)C)C(=O)O[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C)CCC(=O)N1[CH](CC(C)C)C(=CC1=O)OC
InChi:	InChI=1S/C34H60N4O7/c1-13-23(8)31(37(10)11)34(43)45-28(18-22(6)7)33(42)36-25(16-20(2)3)32(41)35-24(9)14-15-29(39)38-26(17-21(4)5)27(44-12)19-30(38)40/h19-26,28,31H,13-18H2,1-12H3,(H,35,41)(H,36,42)/t23-,24-,25-,26-,28-,31-/m0/s1
Definition date:	2023-01-31
Last modified:	2024-09-27
Release date:	2024-02-07
Identifier:	[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate

R1F

R1F
Name:	S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
Formula:	C16 H22 N O3 S2
SMILES:	ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)c2ccccc2)(C)C
InChi:	InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3
Definition date:	2005-06-03
Last modified:	2024-09-27
Identifier:	S-[(1-hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

QN8

QN8
Name:	(2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
Formula:	C8 H13 N O
SMILES:	C[CH]1N2CCC(CC2)C1=O
InChi:	InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m1/s1
Definition date:	2020-07-08
Last modified:	2024-09-27
Release date:	2021-12-08
Identifier:	(2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one

O6H

O6H
Name:	2,4,6-trimethyl-L-phenylalanine
Formula:	C12 H17 N O2
SMILES:	Cc1cc(C)c(C[CH](N)C(O)=O)c(C)c1
InChi:	InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1
Synonyms:	(2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanal
Definition date:	2020-02-13
Last modified:	2024-09-27
Release date:	2021-01-27
Identifier:	(2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanoic acid

ZQN

ZQN
Name:	N-(TERT-BUTYLOXYCARBONYL)-VALINE
Formula:	C10 H19 N O4
SMILES:	CC(C)[CH](NC(=O)OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
Synonyms:	N-BOC-VALINE
Definition date:	2024-01-22
Last modified:	2024-09-27
Release date:	2024-05-29
Identifier:	3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

LBZ

LBZ
Name:	(2~{S})-2-azanyl-6-benzamido-hexanoic acid
Formula:	C13 H18 N2 O3
SMILES:	N[CH](CCCCNC(=O)c1ccccc1)C(O)=O
InChi:	InChI=1S/C13H18N2O3/c14-11(13(17)18)8-4-5-9-15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
Definition date:	2020-01-22
Last modified:	2024-09-27
Release date:	2020-11-18
Identifier:	(2~{S})-2-azanyl-6-benzamido-hexanoic acid

S8H

S8H
Name:	(2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
Formula:	C13 H23 N3 O6 S
SMILES:	CC(C)OC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O
InChi:	InChI=1S/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-10(17)4-3-8(14)13(20)21/h7-9,23H,3-6,14H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)/t8-,9+/m0/s1
Definition date:	2020-11-11
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	(2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid

PTG

PTG
Name:	(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid
Formula:	C20 H28 O3
SMILES:	O=C1C=CC(C/1=CC=CCCCCC)C/C=C/CCCC(=O)O
InChi:	InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1
Synonyms:	15-deoxy-delta(12,14)-prostaglandin J2
Definition date:	2008-03-16
Last modified:	2024-09-27
Identifier:	(5E,12Z,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid

A1AEQ

A1AEQ
Name:	(2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal
Formula:	C16 H17 N O S
SMILES:	C/C(=CC=O)c1ccc(s1)c1ccc(cc1)N(C)C
InChi:	InChI=1S/C16H17NOS/c1-12(10-11-18)15-8-9-16(19-15)13-4-6-14(7-5-13)17(2)3/h4-11H,1-3H3/b12-10+
Definition date:	2024-02-13
Last modified:	2024-09-27
Release date:	2024-04-03
Identifier:	(2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal

NQS

NQS
Name:	2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione
Formula:	C12 H10 O3 S
SMILES:	O=C2c1c(cccc1)C(=O)C(SCCO)=C2
InChi:	InChI=1S/C12H10O3S/c13-5-6-16-11-7-10(14)8-3-1-2-4-9(8)12(11)15/h1-4,7,13H,5-6H2
Definition date:	2014-04-24
Last modified:	2024-09-27
Release date:	2014-11-05
Identifier:	2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione

YB4

YB4
Name:	~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
Formula:	C35 H42 N8 O2
SMILES:	CCC(=O)Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC)cccc5CC)c3n2)N6CCN(C)CC6
InChi:	InChI=1S/C35H42N8O2/c1-5-23-9-8-10-24(6-2)32(23)39-34(45)27-15-16-43-30(27)14-11-25-22-36-35(40-33(25)43)38-28-13-12-26(21-29(28)37-31(44)7-3)42-19-17-41(4)18-20-42/h8-10,12-13,15-16,21-22H,5-7,11,14,17-20H2,1-4H3,(H,37,44)(H,39,45)(H,36,38,40)
Definition date:	2021-02-15
Last modified:	2024-09-27
Release date:	2022-02-16
Identifier:	~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

RF6

RF6
Name:	4,6-diethylpyrimidin-2-amine
Formula:	C8 H13 N3
SMILES:	CCc1cc(CC)nc(N)n1
InChi:	InChI=1S/C8H13N3/c1-3-6-5-7(4-2)11-8(9)10-6/h5H,3-4H2,1-2H3,(H2,9,10,11)
Synonyms:	4,6-bis(ethenyl)pyrimidin-2-amine (precursor)
Definition date:	2022-11-30
Last modified:	2024-09-27
Release date:	2023-03-08
Identifier:	4,6-diethylpyrimidin-2-amine

T1V

T1V
Name:	1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C10 H14 N2 O3 S2
SMILES:	N1(CCN(CC1)C(C)=O)S(c2cccs2)(=O)=O
InChi:	InChI=1S/C10H14N2O3S2/c1-9(13)11-4-6-12(7-5-11)17(14,15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one

YOA

YOA
Name:	5'-{[(2R,3S)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine
Formula:	C25 H44 N9 O12 P S3
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)CS
InChi:	InChI=1S/C25H44N9O12PS3/c1-25(2,10-45-47(40,41)42)20(38)23(39)29-4-3-16(35)28-5-6-49-15(13(26)8-48)9-50(43,44)33-7-14-18(36)19(37)24(46-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,36-38,48H,3-10,26H2,1-2H3,(H,28,35)(H,29,39)(H2,27,30,31)(H2,40,41,42)/t13-,14+,15-,18+,19+,20-,24+/m0/s1
Definition date:	2021-03-16
Last modified:	2024-09-27
Release date:	2022-02-02
Identifier:	5'-{[(2R,3S)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine

PTH

PTH
Name:	CE1-METHYLENE-HYDROXY-PHOSPHOTYROSINE
Formula:	C10 H14 N O7 P
SMILES:	O=P(Oc1ccc(cc1CO)CC(C(=O)O)N)(O)O
InChi:	InChI=1S/C10H14NO7P/c11-8(10(13)14)4-6-1-2-9(7(3-6)5-12)18-19(15,16)17/h1-3,8,12H,4-5,11H2,(H,13,14)(H2,15,16,17)/t8-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-(hydroxymethyl)-O-phosphono-L-tyrosine

UN9

UN9
Name:	N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
Formula:	C12 H9 Cl N2 O4
SMILES:	O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
InChi:	InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
Definition date:	2006-06-15
Last modified:	2024-09-27
Identifier:	N-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine

NQU

NQU
Name:	2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C21 H28 Cl2 N2 O3
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Oc3ccc(Cl)cc3
InChi:	InChI=1S/C21H28Cl2N2O3/c22-14-19(26)24-15-16-8-12-25(13-9-16)20(27)21(10-2-1-3-11-21)28-18-6-4-17(23)5-7-18/h4-7,16H,1-3,8-15H2,(H,24,26)
Definition date:	2022-08-17
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide

O6K

O6K
Name:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C31 H41 N5 O7
SMILES:	CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
InChi:	InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25+/m0/s1
Synonyms:	(S,S,S)-13b
Definition date:	2020-02-17
Last modified:	2024-09-27
Release date:	2020-03-04
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

QNC

QNC
Name:	quinoline-2-carboxylic acid
Formula:	C10 H7 N O2
SMILES:	O=C(O)c1nc2ccccc2cc1
InChi:	InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	quinoline-2-carboxylic acid

X5P

X5P
Name:	4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
Formula:	C7 H11 N O5
SMILES:	C[CH](NC(=O)CCC(O)=O)C(O)=O
InChi:	InChI=1S/C7H11NO5/c1-4(7(12)13)8-5(9)2-3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
Definition date:	2023-05-31
Last modified:	2024-09-27
Release date:	2023-06-14
Identifier:	4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

O6L

O6L
Name:	2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H26 Cl2 N2 O3
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Oc3ccc(Cl)cc3
InChi:	InChI=1S/C20H26Cl2N2O3/c21-13-18(25)23-14-15-7-11-24(12-8-15)19(26)20(9-1-2-10-20)27-17-5-3-16(22)4-6-17/h3-6,15H,1-2,7-14H2,(H,23,25)
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide

R1L

R1L
Name:	(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Formula:	C36 H40 F N9 O3
SMILES:	c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F
InChi:	InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
Synonyms:	Rilzabrutinib
Definition date:	2020-12-23
Last modified:	2024-09-27
Release date:	2022-06-29
Identifier:	(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

KJ0

KJ0
Name:	N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
Formula:	C30 H40 N4 O6
SMILES:	O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5
InChi:	InChI=1S/C30H40N4O6/c35-26(30(39)32-21-12-13-21)22(16-20-10-6-14-31-27(20)36)33-28(37)23(15-18-7-2-1-3-8-18)34-29(38)25-17-19-9-4-5-11-24(19)40-25/h4-5,9,11,17-18,20-23,26,35H,1-3,6-8,10,12-16H2,(H,31,36)(H,32,39)(H,33,37)(H,34,38)/t20-,22-,23-,26-/m0/s1
Definition date:	2022-09-22
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	~{N}-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{S})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide

T1X

T1X
Name:	7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:	C30 H33 F2 N5 O5 S
SMILES:	COc1ccc(F)c2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)c1nc2c(F)cccc2s1
InChi:	InChI=1S/C30H33F2N5O5S/c1-14(2)11-20(36-29(41)21-13-16-22(42-3)8-7-18(32)24(16)34-21)28(40)35-19(12-15-9-10-33-27(15)39)26(38)30-37-25-17(31)5-4-6-23(25)43-30/h4-8,13-15,19-20,26,34,38H,9-12H2,1-3H3,(H,33,39)(H,35,40)(H,36,41)/t15-,19-,20-,26-/m0/s1
Definition date:	2022-07-15
Last modified:	2024-09-27
Release date:	2022-08-24
Identifier:	7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

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243083

數據於2025-10-15公開中

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