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QKG

QKG
Name:	4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide
Formula:	C17 H19 N3 O2
SMILES:	C(Cn3c1c(ccc(c1)OC)c2ccnc(C)c23)CC(=O)N
InChi:	InChI=1S/C17H19N3O2/c1-11-17-14(7-8-19-11)13-6-5-12(22-2)10-15(13)20(17)9-3-4-16(18)21/h5-8,10H,3-4,9H2,1-2H3,(H2,18,21)
Definition date:	2019-11-06
Last modified:	2020-02-07
Release date:	2020-02-12
Identifier:	4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide

KNI

KNI
Name:	(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Formula:	C33 H41 N5 O6 S2
SMILES:	O=C(NC(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O)COc2c1ccncc1ccc2)CSC)Cc3ccccc3)CSC4
InChi:	InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Synonyms:	KNI-272
Definition date:	1999-07-08
Last modified:	2020-01-26
Identifier:	(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

E69

E69
Name:	N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide
Formula:	C26 H49 N11 O6
SMILES:	O=C(N)C1N(C(=O)C(NC(=O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[N@H])N)CC(C)C)CCCNC(=[N@H])N)CCC1
InChi:	InChI=1S/C26H49N11O6/c1-15(2)13-17(22(41)32-9-3-4-10-33-25(28)29)36-23(42)19(38)14-20(39)35-16(7-5-11-34-26(30)31)24(43)37-12-6-8-18(37)21(27)40/h15-19,38H,3-14H2,1-2H3,(H2,27,40)(H,32,41)(H,35,39)(H,36,42)(H4,28,29,33)(H4,30,31,34)/t16-,17+,18-,19-/m0/s1
Definition date:	2014-05-15
Last modified:	2020-01-26
Release date:	2014-11-05
Identifier:	N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide

63R

63R
Name:	N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
Formula:	C24 H29 N3 O3
SMILES:	C4N(C(=O)c1ccc(cc1)N2CCOCC2)CC(N(C(C)=O)c3ccccc3)CC4
InChi:	InChI=1S/C24H29N3O3/c1-19(28)27(22-6-3-2-4-7-22)23-8-5-13-26(18-23)24(29)20-9-11-21(12-10-20)25-14-16-30-17-15-25/h2-4,6-7,9-12,23H,5,8,13-18H2,1H3/t23-/m1/s1
Definition date:	2019-07-29
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide

PKG

PKG
Name:	(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
Formula:	C28 H28 N4 O3
SMILES:	c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5
InChi:	InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1
Definition date:	2019-08-12
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid

E4O

E4O
Name:	(2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide
Formula:	C16 H18 Cl2 N4 O3
SMILES:	C[CH](O)[CH](N)C(=O)NCC=CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O
InChi:	InChI=1S/C16H18Cl2N4O3/c1-9(23)14(19)15(24)20-4-2-3-5-22-8-21-13-7-12(18)11(17)6-10(13)16(22)25/h2-3,6-9,14,23H,4-5,19H2,1H3,(H,20,24)/b3-2+/t9-,14+/m1/s1
Definition date:	2019-10-10
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(2~{S},3~{R})-2-azanyl-~{N}-[(~{E})-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide

08A

08A
Name:	(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
Formula:	C29 H30 N4 O3
SMILES:	n5c4c(C)c(C(CC(O)=O)c2cc1CN(CCc1c(c2)C)C(=O)c3ccccc3)ccc4n(CC)n5
InChi:	InChI=1S/C29H30N4O3/c1-4-33-26-11-10-24(19(3)28(26)30-31-33)25(16-27(34)35)21-14-18(2)23-12-13-32(17-22(23)15-21)29(36)20-8-6-5-7-9-20/h5-11,14-15,25H,4,12-13,16-17H2,1-3H3,(H,34,35)/t25-/m0/s1
Definition date:	2019-08-12
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid

HO8

HO8
Name:	3-[(4-imidazol-1-yl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
Formula:	C25 H23 F3 N8 O2
SMILES:	Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCOCC4)C(=O)Nc5cccc(c5)C(F)(F)F
InChi:	InChI=1S/C25H23F3N8O2/c1-16-5-6-17(21(37)30-19-4-2-3-18(14-19)25(26,27)28)13-20(16)31-22-32-23(35-9-11-38-12-10-35)34-24(33-22)36-8-7-29-15-36/h2-8,13-15H,9-12H2,1H3,(H,30,37)(H,31,32,33,34)
Definition date:	2018-12-14
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	3-[(4-imidazol-1-yl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide

IHQ

IHQ
Name:	2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one
Formula:	C16 H20 I N O2
SMILES:	CCCCCCCC1=C(I)C(=O)c2ccccc2N1O
InChi:	InChI=1S/C16H20INO2/c1-2-3-4-5-6-11-14-15(17)16(19)12-9-7-8-10-13(12)18(14)20/h7-10,20H,2-6,11H2,1H3
Definition date:	2019-09-06
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one

N2V

N2V
Name:	N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine
Formula:	C50 H47 Cl2 N3 O6
SMILES:	c2(ccc(OCc1cc(Cl)c(cc1)Cl)cc2)C7Oc6cc5CN(C(C(=O)NC(C(=O)O)Cc4ccc(c3c(c(C)ncc3)C)cc4)Cc5cc6OC7)C(c8ccccc8)CC
InChi:	InChI=1S/C50H47Cl2N3O6/c1-4-44(35-8-6-5-7-9-35)55-27-38-26-47-46(60-29-48(61-47)36-15-17-39(18-16-36)59-28-33-12-19-41(51)42(52)22-33)25-37(38)24-45(55)49(56)54-43(50(57)58)23-32-10-13-34(14-11-32)40-20-21-53-31(3)30(40)2/h5-22,25-26,43-45,48H,4,23-24,27-29H2,1-3H3,(H,54,56)(H,57,58)/t43-,44-,45-,48+/m0/s1
Definition date:	2019-05-01
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine

EGH

EGH
Name:	(4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one
Formula:	C18 H17 Br F N O4
SMILES:	COc1cc2NC(=O)C[CH](c3cc(Br)ccc3F)c2c(OC)c1OC
InChi:	InChI=1S/C18H17BrFNO4/c1-23-14-8-13-16(18(25-3)17(14)24-2)11(7-15(22)21-13)10-6-9(19)4-5-12(10)20/h4-6,8,11H,7H2,1-3H3,(H,21,22)/t11-/m0/s1
Definition date:	2018-03-18
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	(4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one

EGN

EGN
Name:	4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one
Formula:	C23 H32 N3 O2 S
SMILES:	CCN1C(=O)C=C(SCC(=O)N2CC[NH+](CC2)C3CCCCC3)c4ccccc14
InChi:	InChI=1S/C23H31N3O2S/c1-2-26-20-11-7-6-10-19(20)21(16-22(26)27)29-17-23(28)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h6-7,10-11,16,18H,2-5,8-9,12-15,17H2,1H3/p+1
Definition date:	2018-03-19
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one

L7Y

L7Y
Name:	5-(4-chlorophenyl)-3-({[3-(morpholine-4-carbonyl)phenyl]amino}methyl)pyridin-2(1H)-one
Formula:	C23 H22 Cl N3 O3
SMILES:	Clc1ccc(cc1)C2=CNC(=O)C(=C2)CNc3cccc(c3)C(N4CCOCC4)=O
InChi:	InChI=1S/C23H22ClN3O3/c24-20-6-4-16(5-7-20)18-12-19(22(28)26-14-18)15-25-21-3-1-2-17(13-21)23(29)27-8-10-30-11-9-27/h1-7,12-14,25H,8-11,15H2,(H,26,28)
Definition date:	2019-02-11
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	5-(4-chlorophenyl)-3-({[3-(morpholine-4-carbonyl)phenyl]amino}methyl)pyridin-2(1H)-one

MFE

MFE
Name:	~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine
Formula:	C15 H12 Cl N3
SMILES:	Clc1ccc(CNc2ncnc3ccccc23)cc1
InChi:	InChI=1S/C15H12ClN3/c16-12-7-5-11(6-8-12)9-17-15-13-3-1-2-4-14(13)18-10-19-15/h1-8,10H,9H2,(H,17,18,19)
Definition date:	2019-10-12
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine

NQ5

NQ5
Name:	2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide
Formula:	C25 H33 N3 O8 S
SMILES:	COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[CH]4CN(CCO4)C5COC5)c2
InChi:	InChI=1S/C25H33N3O8S/c1-31-5-6-37(29,30)27-23-8-18(10-26-25(23)32-2)17-7-19-12-33-16-22(19)24(9-17)36-15-21-11-28(3-4-35-21)20-13-34-14-20/h7-10,20-21,27H,3-6,11-16H2,1-2H3/t21-/m1/s1
Definition date:	2019-12-11
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide

NVN

NVN
Name:	1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea
Formula:	C19 H18 F2 N4 O
SMILES:	CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1
InChi:	InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)
Definition date:	2019-12-16
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea

M0M

M0M
Name:	(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one
Formula:	C13 H21 N5 O2 S2
SMILES:	C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C)=S)N3
InChi:	InChI=1S/C13H21N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h12,14-15H,3-8H2,1-2H3/t12-/m0/s1
Definition date:	2019-03-18
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one

M0P

M0P
Name:	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
Formula:	C13 H19 N5 O3 S
SMILES:	C1COCCN1CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3
InChi:	InChI=1S/C13H19N5O3S/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)22-8-5-18-3-6-21-7-4-18/h3-8H2,1-2H3,(H,14,15)
Definition date:	2019-03-18
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione

M0V

M0V
Name:	7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Formula:	C14 H21 N5 O4
SMILES:	O=C2N(C)C(=O)c3n(CC(O)CN1CCOCC1)cnc3N2C
InChi:	InChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/t10-/m0/s1
Definition date:	2019-03-18
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

OHY

OHY
Name:	6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one
Formula:	C30 H30 Cl F N4 O3
SMILES:	CC(C)c1c(cccc1)N3c2cc(c(cc2C(=NC3=O)N4CCN(CC4)C(CC)=O)Cl)c5c(F)cccc5O
InChi:	InChI=1S/C30H30ClFN4O3/c1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3/h5-11,16-18,37H,4,12-15H2,1-3H3
Definition date:	2019-06-25
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one

PWA

PWA
Name:	7-fluoroquinazolin-4(3H)-one
Formula:	C8 H5 F N2 O
SMILES:	N1C(c2c(N=C1)cc(cc2)F)=O
InChi:	InChI=1S/C8H5FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	7-fluoroquinazolin-4(3H)-one

PWM

PWM
Name:	5-fluoroquinazolin-4(3H)-one
Formula:	C8 H5 F N2 O
SMILES:	N1C(=O)c2c(N=C1)cccc2F
InChi:	InChI=1S/C8H5FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	5-fluoroquinazolin-4(3H)-one

PWP

PWP
Name:	6-fluoroquinazolin-4(3H)-one
Formula:	C8 H5 F N2 O
SMILES:	N2C(c1cc(F)ccc1N=C2)=O
InChi:	InChI=1S/C8H5FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	6-fluoroquinazolin-4(3H)-one

L2Q

L2Q
Name:	[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate
Formula:	C40 H54 N2 O8
SMILES:	COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]3CCC(=O)[CH]4CCCC[CH]34)c5cccc(OCCN6CCOCC6)c5)cc1OC
InChi:	InChI=1S/C40H54N2O8/c1-46-37-18-14-28(26-38(37)47-2)13-17-36(29-8-7-9-30(27-29)49-25-22-41-20-23-48-24-21-41)50-40(45)34-12-5-6-19-42(34)39(44)33-15-16-35(43)32-11-4-3-10-31(32)33/h7-9,14,18,26-27,31-34,36H,3-6,10-13,15-17,19-25H2,1-2H3/t31-,32-,33-,34+,36-/m1/s1
Definition date:	2019-07-16
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate

Q5V

Q5V
Name:	N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine
Formula:	C27 H24 F3 N3 O8 S2
SMILES:	c1c(ccc(c1)OC)S(=O)(=O)N(CC(O)=O)c3ncc(N(S(=O)(c2ccc(OC)cc2)=O)CC(F)(F)F)c4c3cccc4
InChi:	InChI=1S/C27H24F3N3O8S2/c1-40-18-7-11-20(12-8-18)42(36,37)32(16-25(34)35)26-23-6-4-3-5-22(23)24(15-31-26)33(17-27(28,29)30)43(38,39)21-13-9-19(41-2)10-14-21/h3-15H,16-17H2,1-2H3,(H,34,35)
Definition date:	2019-09-24
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine

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數據於2024-09-11公開中

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