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B0G

B0G
Name:	(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
Formula:	C13 H17 N O3
SMILES:	OC1CCN(CC1)C(=O)OCc2ccccc2
InChi:	InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
Definition date:	2017-07-28
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate

B0J

B0J
Name:	4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
Formula:	C14 H21 N O2
SMILES:	CC1(C)C[CH](CCO1)NCc2ccc(O)cc2
InChi:	InChI=1S/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/t12-/m0/s1
Definition date:	2017-07-28
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol

B0V

B0V
Name:	2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide
Formula:	C12 H17 N O2
SMILES:	COCC(=O)Nc1c(C)cc(C)cc1C
InChi:	InChI=1S/C12H17NO2/c1-8-5-9(2)12(10(3)6-8)13-11(14)7-15-4/h5-6H,7H2,1-4H3,(H,13,14)
Definition date:	2017-07-28
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide

B0Y

B0Y
Name:	5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
Formula:	C12 H15 N3 O S
SMILES:	CCc1sc(cc1)C(=O)NCc2cnn(C)c2
InChi:	InChI=1S/C12H15N3OS/c1-3-10-4-5-11(17-10)12(16)13-6-9-7-14-15(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,16)
Definition date:	2017-07-28
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide

B1A

B1A
Name:	~{N}-(4-phenylazanylphenyl)ethanamide
Formula:	C14 H14 N2 O
SMILES:	CC(=O)Nc1ccc(Nc2ccccc2)cc1
InChi:	InChI=1S/C14H14N2O/c1-11(17)15-13-7-9-14(10-8-13)16-12-5-3-2-4-6-12/h2-10,16H,1H3,(H,15,17)
Definition date:	2017-07-28
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	~{N}-(4-phenylazanylphenyl)ethanamide

B1J

B1J
Name:	[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
Formula:	C9 H8 Cl N3 O
SMILES:	OCc1cn(nn1)c2ccc(Cl)cc2
InChi:	InChI=1S/C9H8ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-5,14H,6H2
Definition date:	2017-07-28
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol

B7S

B7S
Name:	5,7-dihydroxy-4H-1-benzopyran-4-one
Formula:	C9 H6 O4
SMILES:	C1(C=COc2c1c(cc(c2)O)O)=O
InChi:	InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H
Definition date:	2017-08-04
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	5,7-dihydroxy-4H-1-benzopyran-4-one

B9K

B9K
Name:	4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine
Formula:	C20 H23 N5 O S
SMILES:	CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2
InChi:	InChI=1S/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24)
Definition date:	2017-09-26
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine

CQH

CQH
Name:	5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate
Formula:	C26 H29 N3 O4 S
SMILES:	CCCc1ccccc1NC(=O)[CH](CC(C)C)NC(=O)c2ccc(CC3=[S+]C(=O)N=C3[O-])cc2
InChi:	InChI=1S/C26H29N3O4S/c1-4-7-18-8-5-6-9-20(18)27-24(31)21(14-16(2)3)28-23(30)19-12-10-17(11-13-19)15-22-25(32)29-26(33)34-22/h5-6,8-13,16,21H,4,7,14-15H2,1-3H3,(H2-,27,28,29,30,31,32,33)/t21-/m0/s1
Definition date:	2017-12-02
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate

CVK

CVK
Name:	4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline
Formula:	C24 H26 N2 O3
SMILES:	COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OCCOc34
InChi:	InChI=1S/C24H26N2O3/c1-26(2)16-17-6-4-7-19(14-17)25-21-11-10-18(15-23(21)27-3)20-8-5-9-22-24(20)29-13-12-28-22/h4-11,14-15,25H,12-13,16H2,1-3H3
Definition date:	2017-12-08
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline

BZ4

BZ4
Name:	N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
Formula:	C31 H25 Cl N6 O10
SMILES:	c6(CN(Cc1nc(co1)C(N)=O)C(c5nc(CN(Cc2ccc3c(c2)OCO3)C(=O)c4nc(CCl)oc4)oc5)=O)ccc7c(c6)OCO7
InChi:	InChI=1S/C31H25ClN6O10/c32-7-26-35-20(13-42-26)30(40)38(9-18-2-4-23-25(6-18)48-16-46-23)11-28-36-21(14-44-28)31(41)37(10-27-34-19(12-43-27)29(33)39)8-17-1-3-22-24(5-17)47-15-45-22/h1-6,12-14H,7-11,15-16H2,(H2,33,39)
Definition date:	2017-09-05
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

C3T

C3T
Name:	(3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide
Formula:	C27 H42 N4 O4
SMILES:	CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C
InChi:	InChI=1S/C27H42N4O4/c1-6-21(28-5)24(33)30-23-18(16-32)9-12-20-13-14-22(31(20)26(23)35)25(34)29-15-17-7-10-19(11-8-17)27(2,3)4/h7-8,10-11,18,20-23,28,32H,6,9,12-16H2,1-5H3,(H,29,34)(H,30,33)/t18-,20+,21+,22+,23+/m1/s1
Definition date:	2017-11-10
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide

0B5

0B5
Name:	~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
Formula:	C19 H18 F5 N5 O3
SMILES:	CC(F)(F)[CH]1OC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N
InChi:	InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1
Definition date:	2017-09-28
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

DUK

DUK
Name:	(2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide
Formula:	C14 H12 Cl N5 O2 S
SMILES:	O=C(N)C(C)SC3=Nc2n(c1cccc(c1)Cl)ncc2C(N3)=O
InChi:	InChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)/t7-/m1/s1
Definition date:	2017-04-24
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide

DWT

DWT
Name:	4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
Formula:	C26 H20 F3 N7 O
SMILES:	Cn1cc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc2n1)c5cccnc5
InChi:	InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)31-19-7-3-6-18(12-19)26(27,28)29)11-21(15)32-23-20-14-36(2)35-24(20)34-22(33-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,31,37)(H,32,33,34,35)
Definition date:	2018-02-05
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

DXH

DXH
Name:	4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
Formula:	C26 H20 F3 N7 O
SMILES:	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
InChi:	InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
Definition date:	2018-02-05
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

DXK

DXK
Name:	1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C11 H10 N6
SMILES:	Cn1ncc2c(N)nc(nc12)c3cccnc3
InChi:	InChI=1S/C11H10N6/c1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h2-6H,1H3,(H2,12,15,16)
Definition date:	2018-02-05
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine

E7D

E7D
Name:	N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide
Formula:	C20 H29 N3 O6
SMILES:	CCCCCC(CN(CO)O)C(=O)NCNC(=O)c2cc1c(c(ccc1)OC)o2
InChi:	InChI=1S/C20H29N3O6/c1-3-4-5-7-15(11-23(27)13-24)19(25)21-12-22-20(26)17-10-14-8-6-9-16(28-2)18(14)29-17/h6,8-10,15,24,27H,3-5,7,11-13H2,1-2H3,(H,21,25)(H,22,26)/t15-/m1/s1
Definition date:	2017-12-06
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide

E8J

E8J
Name:	(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
Formula:	C21 H31 N5 O5
SMILES:	C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)Nc3nccnc3OC)CCCCC
InChi:	InChI=1S/C21H31N5O5/c1-3-4-5-6-14(12-16(27)25-30)21(29)26-15-8-7-13(11-15)17(26)19(28)24-18-20(31-2)23-10-9-22-18/h9-10,13-15,17,30H,3-8,11-12H2,1-2H3,(H,25,27)(H,22,24,28)/t13-,14+,15+,17-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

E8M

E8M
Name:	(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide
Formula:	C17 H30 N4 O3
SMILES:	C(N(C)C)c1nc(on1)C(CCCC2CCCCC2)CC(NO)=O
InChi:	InChI=1S/C17H30N4O3/c1-21(2)12-15-18-17(24-20-15)14(11-16(22)19-23)10-6-9-13-7-4-3-5-8-13/h13-14,23H,3-12H2,1-2H3,(H,19,22)/t14-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide

E8P

E8P
Name:	(2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid
Formula:	C24 H33 N3 O6
SMILES:	C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)NC(C(O)=O)c3ccccc3)CCCCC
InChi:	InChI=1S/C24H33N3O6/c1-2-3-5-10-17(14-19(28)26-33)23(30)27-18-12-11-16(13-18)21(27)22(29)25-20(24(31)32)15-8-6-4-7-9-15/h4,6-9,16-18,20-21,33H,2-3,5,10-14H2,1H3,(H,25,29)(H,26,28)(H,31,32)/t16-,17+,18+,20-,21-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(2S)-({[(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-2-azabicyclo[2.2.1]heptan-3-yl]carbonyl}amino)(phenyl)acetic acid (non-preferred name)

E8S

E8S
Name:	N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide
Formula:	C22 H22 N2 O7 S2
SMILES:	c1cc(ccc1OC)S(=O)(N(C(Cc2cccs2)C(NO)=O)Cc4ccc3OCOc3c4)=O
InChi:	InChI=1S/C22H22N2O7S2/c1-29-16-5-7-18(8-6-16)33(27,28)24(13-15-4-9-20-21(11-15)31-14-30-20)19(22(25)23-26)12-17-3-2-10-32-17/h2-11,19,26H,12-14H2,1H3,(H,23,25)/t19-/m1/s1
Definition date:	2017-12-13
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide

EKJ

EKJ
Name:	4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
Formula:	C23 H25 N3 O2 S
SMILES:	c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4
InChi:	InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1
Definition date:	2018-01-18
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium

EKM

EKM
Name:	1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
Formula:	C21 H20 N2 S
SMILES:	C[n+]4ccc([C@H]=[C@H]Cc2sc1ccccc1[n+]2C)c3c4cccc3
InChi:	InChI=1S/C21H20N2S/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-12,14-15H,13H2,1-2H3/q+2/b8-7+
Definition date:	2018-01-18
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium

EOK

EOK
Name:	(~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide
Formula:	C13 H15 N3 O2 S
SMILES:	CC(=O)N=C1NN(C(C)=O)[C](C)(S1)c2ccccc2
InChi:	InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)/t13-/m0/s1
Definition date:	2018-04-04
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide

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數據於2024-10-09公開中

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