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XQ2

XQ2
Name:	N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide
Formula:	C33 H25 F N6 O3
SMILES:	O=Cc1ccc(CC(=O)NCc2ccc(cc2)n2c3nc(ccc3nc2c2cccnc2N)c2ccccc2)c(F)c1O
InChi:	InChI=1S/C33H25FN6O3/c34-29-22(10-11-23(19-41)30(29)43)17-28(42)37-18-20-8-12-24(13-9-20)40-32(25-7-4-16-36-31(25)35)39-27-15-14-26(38-33(27)40)21-5-2-1-3-6-21/h1-16,19,43H,17-18H2,(H2,35,36)(H,37,42)
Definition date:	2023-11-07
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide

YD9

YD9
Name:	(7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C20 H16 F2 N6 O3
SMILES:	Fc1cc(cc(F)c1O)Nc1ncc2N(Cc3ccno3)C(=O)C(C)N(CC#C)c2n1
InChi:	InChI=1S/C20H16F2N6O3/c1-3-6-27-11(2)19(30)28(10-13-4-5-24-31-13)16-9-23-20(26-18(16)27)25-12-7-14(21)17(29)15(22)8-12/h1,4-5,7-9,11,29H,6,10H2,2H3,(H,23,25,26)/t11-/m0/s1
Definition date:	2023-12-01
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	(7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

X1F

X1F
Name:	5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
Formula:	C15 H23 N O11
SMILES:	OC(=O)C1(O)CC(O)C(NC(C)=O)C(O1)C(OC(C)=O)C(O)COC(C)=O
InChi:	InChI=1S/C15H23NO11/c1-6(17)16-11-9(20)4-15(24,14(22)23)27-13(11)12(26-8(3)19)10(21)5-25-7(2)18/h9-13,20-21,24H,4-5H2,1-3H3,(H,16,17)(H,22,23)/t9-,10+,11+,12+,13+,15+/m0/s1
Definition date:	2023-10-18
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid

XJF

XJF
Name:	[(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate
Formula:	C17 H24 N2 O2
SMILES:	O=C(Nc1ccccc1)OC[C]23CCCC[CH]2NCCC3
InChi:	InChI=1S/C17H24N2O2/c20-16(19-14-7-2-1-3-8-14)21-13-17-10-5-4-9-15(17)18-12-6-11-17/h1-3,7-8,15,18H,4-6,9-13H2,(H,19,20)/t15-,17+/m1/s1
Definition date:	2023-11-02
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	[(4~{a}~{R},8~{a}~{R})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-quinolin-4~{a}-yl]methyl ~{N}-phenylcarbamate

A1IB8

A1IB8
Name:	6-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
Formula:	C27 H25 F3 N8 O
SMILES:	COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6nc(cn6C(C)C)C(F)(F)F)c4n3
InChi:	InChI=1S/C27H25F3N8O/c1-15(2)37-13-20(27(28,29)30)35-24(37)18-6-4-16(5-7-18)12-38-25-19(11-34-38)10-31-23(36-25)21-22(17-8-9-17)32-14-33-26(21)39-3/h4-7,10-11,13-15,17H,8-9,12H2,1-3H3
Definition date:	2024-05-20
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	6-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

A1ICK

A1ICK
Name:	(2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid
Formula:	C24 H29 F2 N5 O2 S
SMILES:	CSc1ccc(C[CH](C)C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[CH](C3)N(C)C
InChi:	InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1
Definition date:	2024-06-03
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	(2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid

A1IMW

A1IMW
Name:	2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethylcarbamic acid
Formula:	C9 H20 N2 O5
SMILES:	NCCOCCOCCOCCNC(O)=O
InChi:	InChI=1S/C9H20N2O5/c10-1-3-14-5-7-16-8-6-15-4-2-11-9(12)13/h11H,1-8,10H2,(H,12,13)
Definition date:	2024-08-28
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethylcarbamic acid

A1IMX

A1IMX
Name:	4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]-1,2,3-triazol-4-yl]ethoxy]-8-azanyl-quinoline-2-carboxylic acid
Formula:	C24 H26 N6 O4
SMILES:	NCc1cccc(OCCCn2cc(CCOc3cc(nc4c(N)cccc34)C(O)=O)nn2)c1
InChi:	InChI=1S/C24H26N6O4/c25-14-16-4-1-5-18(12-16)33-10-3-9-30-15-17(28-29-30)8-11-34-22-13-21(24(31)32)27-23-19(22)6-2-7-20(23)26/h1-2,4-7,12-13,15H,3,8-11,14,25-26H2,(H,31,32)
Definition date:	2024-08-28
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]-1,2,3-triazol-4-yl]ethoxy]-8-azanyl-quinoline-2-carboxylic acid

A1L2M

A1L2M
Name:	4-[2-cyclopropyl-7-[[(1~{R})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide
Formula:	C25 H28 N8 O
SMILES:	C[CH](Nc1cc(nc2nc(nn12)C3CC3)N4CCN(CC4)C(N)=O)c5ccc6ccccc6c5
InChi:	InChI=1S/C25H28N8O/c1-16(19-9-6-17-4-2-3-5-20(17)14-19)27-22-15-21(31-10-12-32(13-11-31)24(26)34)28-25-29-23(18-7-8-18)30-33(22)25/h2-6,9,14-16,18,27H,7-8,10-13H2,1H3,(H2,26,34)/t16-/m1/s1
Definition date:	2024-06-27
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	4-[2-cyclopropyl-7-[[(1~{R})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide

A1LYZ

A1LYZ
Name:	(4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
Formula:	C22 H31 N3 O6
SMILES:	COc1ccc(COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C=O)cc1
InChi:	InChI=1S/C22H31N3O6/c1-14(2)10-19(21(28)24-17(12-26)11-16-8-9-23-20(16)27)25-22(29)31-13-15-4-6-18(30-3)7-5-15/h4-7,12,14,16-17,19H,8-11,13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17-,19-/m0/s1
Definition date:	2024-03-11
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	(4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

K8L

K8L
Name:	N-[(1,3-thiazol-5-yl)methyl]acetamide
Formula:	C6 H8 N2 O S
SMILES:	O=C(C)NCc1cncs1
InChi:	InChI=1S/C6H8N2OS/c1-5(9)8-3-6-2-7-4-10-6/h2,4H,3H2,1H3,(H,8,9)
Definition date:	2023-08-10
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	N-[(1,3-thiazol-5-yl)methyl]acetamide

K96

K96
Name:	N-{[(2R)-oxolan-2-yl]methyl}morpholine-4-carboxamide
Formula:	C10 H18 N2 O3
SMILES:	O=C(NCC1CCCO1)N1CCOCC1
InChi:	InChI=1S/C10H18N2O3/c13-10(12-3-6-14-7-4-12)11-8-9-2-1-5-15-9/h9H,1-8H2,(H,11,13)
Definition date:	2023-08-10
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	N-{[(2R)-oxolan-2-yl]methyl}morpholine-4-carboxamide

K9N

K9N
Name:	N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutanecarboxamide
Formula:	C10 H14 N2 O S
SMILES:	O=C(NCc1nc(C)cs1)C1CCC1
InChi:	InChI=1S/C10H14N2OS/c1-7-6-14-9(12-7)5-11-10(13)8-3-2-4-8/h6,8H,2-5H2,1H3,(H,11,13)
Definition date:	2023-08-10
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutanecarboxamide

KA3

KA3
Name:	N-(cyclopropylmethyl)-4-methoxypiperidine-1-carboxamide
Formula:	C11 H20 N2 O2
SMILES:	O=C(NCC1CC1)N1CCC(OC)CC1
InChi:	InChI=1S/C11H20N2O2/c1-15-10-4-6-13(7-5-10)11(14)12-8-9-2-3-9/h9-10H,2-8H2,1H3,(H,12,14)
Definition date:	2023-08-10
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	N-(cyclopropylmethyl)-4-methoxypiperidine-1-carboxamide

KB3

KB3
Name:	(5M)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine
Formula:	C9 H9 N3 O2
SMILES:	Nc1nnc(o1)c1ccccc1OC
InChi:	InChI=1S/C9H9N3O2/c1-13-7-5-3-2-4-6(7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
Definition date:	2023-08-10
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	(5M)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine

KF8

KF8
Name:	N-[(3S)-piperidin-3-yl]benzamide
Formula:	C12 H16 N2 O
SMILES:	O=C(NC1CCCNC1)c1ccccc1
InChi:	InChI=1S/C12H16N2O/c15-12(10-5-2-1-3-6-10)14-11-7-4-8-13-9-11/h1-3,5-6,11,13H,4,7-9H2,(H,14,15)/t11-/m0/s1
Definition date:	2023-08-11
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	N-[(3S)-piperidin-3-yl]benzamide

9I3

9I3
Name:	3-[(3-chlorophenyl)methyl]-6-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-pyrido[2,3-c][2,7]naphthyridin-5-one
Formula:	C25 H21 Cl2 N3 O
SMILES:	Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)c5cccnc25)cc1
InChi:	InChI=1S/C25H21Cl2N3O/c26-19-8-6-17(7-9-19)15-30-24-22(5-2-11-28-24)21-10-12-29(16-23(21)25(30)31)14-18-3-1-4-20(27)13-18/h1-9,11,13H,10,12,14-16H2
Definition date:	2022-01-15
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	3-[(3-chlorophenyl)methyl]-6-[(4-chlorophenyl)methyl]-2,4-dihydro-1~{H}-pyrido[2,3-c][2,7]naphthyridin-5-one

B5I

B5I
Name:	2-propyl-L-norvaline
Formula:	C8 H17 N O2
SMILES:	CCCC(N)(CCC)C(=O)O
InChi:	InChI=1S/C8H17NO2/c1-3-5-8(9,6-4-2)7(10)11/h3-6,9H2,1-2H3,(H,10,11)
Definition date:	2022-09-21
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	2-propyl-L-norvaline

R89

R89
Name:	11-[(3-chlorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5-trien-8-one
Formula:	C24 H20 Cl F3 N4 O
SMILES:	FC(F)(F)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)n5ccnc25)cc1
InChi:	InChI=1S/C24H20ClF3N4O/c25-19-3-1-2-17(12-19)13-30-10-8-21-20(15-30)22(33)32(23-29-9-11-31(21)23)14-16-4-6-18(7-5-16)24(26,27)28/h1-7,9,11-12H,8,10,13-15H2
Definition date:	2023-09-05
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	11-[(3-chlorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5-trien-8-one

6I6

6I6
Name:	aficamten
Formula:	C18 H19 N5 O2
SMILES:	CCc1onc(n1)c2ccc3[CH](CCc3c2)NC(=O)c4cnn(C)c4
InChi:	InChI=1S/C18H19N5O2/c1-3-16-21-17(22-25-16)12-4-6-14-11(8-12)5-7-15(14)20-18(24)13-9-19-23(2)10-13/h4,6,8-10,15H,3,5,7H2,1-2H3,(H,20,24)/t15-/m1/s1
Synonyms:	~{N}-[(1~{R})-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1~{H}-inden-1-yl]-1-methyl-pyrazole-4-carboxamide
Definition date:	2021-07-27
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	~{N}-[(1~{R})-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1~{H}-inden-1-yl]-1-methyl-pyrazole-4-carboxamide

UB0

UB0
Name:	(5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[2-(4-{3-[(3R)-2,6-dioxopiperidin-3-yl]-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl}piperidin-1-yl)acetamido]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid
Formula:	C46 H49 Cl N6 O12 S2
SMILES:	O=C1NC(=O)CCC1N1c2ccc(cc2OC1=O)C1CCN(CC1)CC(=O)Nc1cccc(c1)CS(=O)(=O)N1CCC(CC1(C)C)Nc1cccc(c1)c1sc(c(OCC(=O)O)c1Cl)C(=O)O
InChi:	InChI=1S/C46H49ClN6O12S2/c1-46(2)22-32(48-31-8-4-6-29(20-31)41-39(47)40(64-24-38(56)57)42(66-41)44(59)60)15-18-52(46)67(62,63)25-26-5-3-7-30(19-26)49-37(55)23-51-16-13-27(14-17-51)28-9-10-33-35(21-28)65-45(61)53(33)34-11-12-36(54)50-43(34)58/h3-10,19-21,27,32,34,48H,11-18,22-25H2,1-2H3,(H,49,55)(H,56,57)(H,59,60)(H,50,54,58)/t32-,34+/m0/s1
Definition date:	2023-08-31
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	(5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[2-(4-{3-[(3R)-2,6-dioxopiperidin-3-yl]-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl}piperidin-1-yl)acetamido]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid

UJ9

UJ9
Name:	Cefepime (open)
Formula:	C19 H29 N6 O5 S2
SMILES:	CON=C(C(=O)N[CH](CO)[CH]1SC[CH](C[N+]2(C)CCCC2)C(=N1)C(O)=O)c3csc(N)n3
InChi:	InChI=1S/C19H28N6O5S2/c1-25(5-3-4-6-25)7-11-9-31-17(23-14(11)18(28)29)12(8-26)21-16(27)15(24-30-2)13-10-32-19(20)22-13/h10-12,17,26H,3-9H2,1-2H3,(H3-,20,21,22,27,28,29)/p+1/b24-15-/t11-,12-,17-/m1/s1
Synonyms:	(2R,5S)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-ethyl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Definition date:	2023-02-06
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	(2~{R},5~{S})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-ethyl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

V6X

V6X
Name:	4-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]furo[3,2-c]pyridine
Formula:	C21 H16 N4 O2
SMILES:	Cc1cc(Oc2nccc3occc23)ccc1c4n5ccnc5cnc4C
InChi:	InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
Synonyms:	PF-6142
Definition date:	2023-07-07
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	4-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]furo[3,2-c]pyridine

VNG

VNG
Name:	N-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide
Formula:	C15 H12 N4 O2 S
SMILES:	O=C(Nc1cc(ccn1)c2sc(cc2)c3nocn3)C4CC4
InChi:	InChI=1S/C15H12N4O2S/c20-15(9-1-2-9)18-13-7-10(5-6-16-13)11-3-4-12(22-11)14-17-8-21-19-14/h3-9H,1-2H2,(H,16,18,20)
Definition date:	2023-09-14
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	~{N}-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide

VWF

VWF
Name:	1H-benzotriazole-5-carbonitrile
Formula:	C7 H4 N4
SMILES:	N#Cc1ccc2[nH]nnc2c1
InChi:	InChI=1S/C7H4N4/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,(H,9,10,11)
Synonyms:	5-cyanobenzotriazole
Definition date:	2023-08-30
Last modified:	2024-08-30
Release date:	2024-09-04
Identifier:	1~{H}-benzotriazole-5-carbonitrile

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數據於2024-09-25公開中

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