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97K

97K
Name:	2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one
Formula:	C15 H10 N4 O
SMILES:	O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3
InChi:	InChI=1S/C15H10N4O/c20-15-11-3-1-2-4-13(11)17-14(18-15)9-5-6-12-10(7-9)8-16-19-12/h1-8H,(H,16,19)(H,17,18,20)
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one

97Z

97Z
Name:	2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one
Formula:	C18 H17 N3 O2
SMILES:	O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4
InChi:	InChI=1S/C18H17N3O2/c22-18-15-3-1-2-4-16(15)19-17(20-18)13-5-7-14(8-6-13)21-9-11-23-12-10-21/h1-8H,9-12H2,(H,19,20,22)
Definition date:	2017-04-28
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-(4-morpholin-4-ylphenyl)-3~{H}-quinazolin-4-one

BU7

BU7
Name:	(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:	C14 H15 N O2 S2
SMILES:	CCCCN2C(=O)/C(=Cc1ccc(cc1)O)SC2=S
InChi:	InChI=1S/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-4-6-11(16)7-5-10/h4-7,9,16H,2-3,8H2,1H3/b12-9+
Definition date:	2017-08-25
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C8Z

C8Z
Name:	4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine
Formula:	C17 H17 N3
SMILES:	C1C[CH](N(C1)c2ccnc3[nH]ccc23)c4ccccc4
InChi:	InChI=1S/C17H17N3/c1-2-5-13(6-3-1)15-7-4-12-20(15)16-9-11-19-17-14(16)8-10-18-17/h1-3,5-6,8-11,15H,4,7,12H2,(H,18,19)/t15-/m1/s1
Definition date:	2017-11-23
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine

C9B

C9B
Name:	(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine
Formula:	C16 H16 N4 O
SMILES:	C1CN([CH](CO1)c2ccccc2)c3ccnc4n[nH]cc34
InChi:	InChI=1S/C16H16N4O/c1-2-4-12(5-3-1)15-11-21-9-8-20(15)14-6-7-17-16-13(14)10-18-19-16/h1-7,10,15H,8-9,11H2,(H,17,18,19)/t15-/m1/s1
Definition date:	2017-11-23
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine

C9E

C9E
Name:	Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
Formula:	C10 H10 N2 O2
SMILES:	CCOC(=O)c1ccnc2[nH]ccc12
InChi:	InChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-6-12-9-7(8)3-5-11-9/h3-6H,2H2,1H3,(H,11,12)
Definition date:	2017-11-23
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	ethyl 1~{H}-pyrrolo[2,3-b]pyridine-4-carboxylate

C9Q

C9Q
Name:	4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
Formula:	C16 H14 Cl N3 O
SMILES:	CCNC(=O)c1[nH]c2nccc(c3cccc(Cl)c3)c2c1
InChi:	InChI=1S/C16H14ClN3O/c1-2-18-16(21)14-9-13-12(6-7-19-15(13)20-14)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3,(H,18,21)(H,19,20)
Definition date:	2017-11-23
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

C9V

C9V
Name:	[(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron
Formula:	C82 H139 B F2 N2 O18 P2
SMILES:	C1(=CC(=[N+]3C1=C(CCCC(OC(COP(OCC(OC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)COC(C)=O)(=O)O)COP(O)(OCC(COC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)OC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)=O)=O)c2c(C)cc(n2[B-]3(F)F)C)C)C
InChi:	InChI=1S/C82H139BF2N2O18P2/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-77(89)98-63-74(104-79(91)58-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)65-100-107(95,96)102-67-75(105-80(92)59-54-55-76-81-68(4)60-70(6)86(81)83(84,85)87-71(7)61-69(5)82(76)87)66-101-106(93,94)99-64-73(62-97-72(8)88)103-78(90)57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2/h30-35,60-61,73-75H,9-29,36-59,62-67H2,1-8H3,(H,93,94)(H,95,96)/b33-30+,34-31+,35-32+/t73-,74+,75+/m0/s1
Definition date:	2017-09-20
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	[(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron

8NZ

8NZ
Name:	5-bromanyl-1~{H}-indole-3-carboxylic acid
Formula:	C9 H6 Br N O2
SMILES:	OC(=O)c1c[nH]c2ccc(Br)cc12
InChi:	InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
Definition date:	2017-02-14
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	5-bromanyl-1~{H}-indole-3-carboxylic acid

8RD

8RD
Name:	{4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
Formula:	C26 H30 F N7 O3
SMILES:	c2(cn1c(CNC)nnc1cc2)c3ccc(cc3OCCc4c(nn(c4C)C)C(N5CCOCC5)=O)F
InChi:	InChI=1S/C26H30FN7O3/c1-17-20(25(31-32(17)3)26(35)33-9-12-36-13-10-33)8-11-37-22-14-19(27)5-6-21(22)18-4-7-23-29-30-24(15-28-2)34(23)16-18/h4-7,14,16,28H,8-13,15H2,1-3H3
Definition date:	2017-03-03
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	{4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone

8UV

8UV
Name:	N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
Formula:	C17 H16 N4 O2 S
SMILES:	COc3cccc(CC(Nc1nc(cs1)c2ccnc(c2)N)=O)c3
InChi:	InChI=1S/C17H16N4O2S/c1-23-13-4-2-3-11(7-13)8-16(22)21-17-20-14(10-24-17)12-5-6-19-15(18)9-12/h2-7,9-10H,8H2,1H3,(H2,18,19)(H,20,21,22)
Definition date:	2017-03-06
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide

8WD

8WD
Name:	N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
Formula:	C20 H30 N4 O4 S
SMILES:	NC1CCC(CC1)S(=O)(=O)N2C3CCC2CC(C3)NC(c5noc(C4CC4)c5)=O
InChi:	InChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13-,14-,15+,16-,17-
Definition date:	2017-03-10
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide

D0W

D0W
Name:	Sampatrilat-Asp
Formula:	C25 H33 N3 O10
SMILES:	CC(=O)N[CH](CC(O)=O)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O
InChi:	InChI=1S/C25H33N3O10/c1-14(29)27-18(11-20(31)32)21(33)26-13-16(22(34)35)12-25(8-2-3-9-25)24(38)28-19(23(36)37)10-15-4-6-17(30)7-5-15/h4-7,16,18-19,30H,2-3,8-13H2,1H3,(H,26,33)(H,27,29)(H,28,38)(H,31,32)(H,34,35)(H,36,37)/t16-,18-,19-/m0/s1
Definition date:	2017-12-15
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(3~{S})-3-acetamido-4-[[(2~{S})-2-[[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]methyl]-3-oxidanyl-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butanoic acid

D0Z

D0Z
Name:	Sampatrilat
Formula:	C26 H40 N4 O9 S
SMILES:	C[S](=O)(=O)N[CH](CCCCN)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O
InChi:	InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
Definition date:	2017-12-15
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2~{S})-2-[[[(2~{S})-6-azanyl-2-(methylsulfonylamino)hexanoyl]amino]methyl]-3-[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]propanoic acid

D7W

D7W
Name:	1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea
Formula:	C11 H11 Cl N4 O2
SMILES:	CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2
InChi:	InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)
Definition date:	2018-01-08
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea

D8B

D8B
Name:	2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine
Formula:	C15 H13 N O
SMILES:	COc1cccc(c1)C#Cc2cccc(C)n2
InChi:	InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
Definition date:	2018-01-08
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine

DX
Name:	[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H13 N4 O8 P
SMILES:	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CN3C(=O)NC(=O)N=C23
InChi:	InChI=1S/C10H13N4O8P/c15-5-3-7(22-6(5)4-21-23(18,19)20)13-1-2-14-9(13)11-8(16)12-10(14)17/h1-2,5-7,15H,3-4H2,(H,12,16,17)(H2,18,19,20)/t5-,6+,7+/m0/s1
Definition date:	2016-07-19
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

ECV

ECV
Name:	2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
Formula:	C20 H18 F N3 O5
SMILES:	CNC(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
InChi:	InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
Definition date:	2017-01-19
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide

EEJ

EEJ
Name:	methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
Formula:	C31 H31 Cl2 N9 O4
SMILES:	c1cc(ccc1c5cc(C(NC(C=Cc2c(ccc(c2)Cl)n3cnnn3)=O)CC4CCCN(C4)C(=O)C)nnc5Cl)NC(OC)=O
InChi:	InChI=1S/C31H31Cl2N9O4/c1-19(43)41-13-3-4-20(17-41)14-26(36-29(44)12-7-22-15-23(32)8-11-28(22)42-18-34-39-40-42)27-16-25(30(33)38-37-27)21-5-9-24(10-6-21)35-31(45)46-2/h5-12,15-16,18,20,26H,3-4,13-14,17H2,1-2H3,(H,35,45)(H,36,44)/b12-7+/t20-,26+/m1/s1
Definition date:	2018-01-04
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate

EGV

EGV
Name:	(4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid
Formula:	C6 H11 N3 O4
SMILES:	C(O)(C(CC(CNC(=N)N)O)=O)=O
InChi:	InChI=1S/C6H11N3O4/c7-6(8)9-2-3(10)1-4(11)5(12)13/h3,10H,1-2H2,(H,12,13)(H4,7,8,9)/t3-/m0/s1
Definition date:	2018-01-10
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid

EJ1

EJ1
Name:	(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid
Formula:	C14 H22 N5 O7 P
SMILES:	C=1(NC=C(C(C=1O)=CN=C(/CCCN/C(N)=N)C(=O)O)COP(O)(O)=O)C
InChi:	InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,18,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b10-6-,19-11+
Definition date:	2018-01-12
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid

EZG

EZG
Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide
Formula:	C15 H19 N5 O5
SMILES:	c2(CC(N)C(NC(C(c1ccc([N+]([O-])=O)cc1)O)CO)=O)ncnc2
InChi:	InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13+,14+/m0/s1
Definition date:	2018-02-16
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide

EZM

EZM
Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide
Formula:	C15 H24 N4 O5
SMILES:	c1cc([N+]([O-])=O)ccc1C(O)C(NC(C(N)CCCCN)=O)CO
InChi:	InChI=1S/C15H24N4O5/c16-8-2-1-3-12(17)15(22)18-13(9-20)14(21)10-4-6-11(7-5-10)19(23)24/h4-7,12-14,20-21H,1-3,8-9,16-17H2,(H,18,22)/t12-,13+,14+/m0/s1
Definition date:	2018-02-16
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide

EZP

EZP
Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide
Formula:	C15 H19 N5 O5
SMILES:	c1cc(N(=O)=O)ccc1C(O)C(NC(C(Cc2cncn2)N)=O)CO
InChi:	InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13-,14-/m1/s1
Definition date:	2018-02-16
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide

F57

F57
Name:	(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate
Formula:	C31 H61 O8 P
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)O)COC(=O)CCCCCCCCC
InChi:	InChI=1S/C31H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
Definition date:	2018-03-01
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate

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數據於2025-07-09公開中

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