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KJF

KJF
Name:	[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium
Formula:	C14 H21 N2 O
SMILES:	[NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2
InChi:	InChI=1S/C14H20N2O/c15-13(14(17)16-10-4-5-11-16)9-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2/p+1/t13-/m1/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium

KJN

KJN
Name:	[(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium
Formula:	C12 H19 N2 O
SMILES:	CN(C)C(=O)[CH]([NH3+])CCc1ccccc1
InChi:	InChI=1S/C12H18N2O/c1-14(2)12(15)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,8-9,13H2,1-2H3/p+1/t11-/m1/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	[(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium

TI0

TI0
Name:	4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside
Formula:	C14 H18 N2 O8
SMILES:	[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(O)C(O)C1NC(C)=O
InChi:	InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14+/m1/s1
Definition date:	2022-07-21
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside

KK0

KK0
Name:	(5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one
Formula:	C10 H10 Cl N O
SMILES:	Clc1ccc(cc1)[CH]2CCC(=O)N2
InChi:	InChI=1S/C10H10ClNO/c11-8-3-1-7(2-4-8)9-5-6-10(13)12-9/h1-4,9H,5-6H2,(H,12,13)/t9-/m0/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one

KKI

KKI
Name:	2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
Formula:	C21 H23 N5 O
SMILES:	O=C([CH]1C[CH](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N
InChi:	InChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile

KKW

KKW
Name:	[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
Formula:	C22 H23 Cl N4 O S
SMILES:	Clc1cccc(c1)[CH]2CN[CH](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
InChi:	InChI=1S/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/t17-,19-/m1/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone

JQX

JQX
Name:	[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone
Formula:	C22 H24 Br Cl N2 O2
SMILES:	COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[CH]3C2)c4ccc(Cl)cc4
InChi:	InChI=1S/C22H24BrClN2O2/c1-28-20-4-2-3-19(21(20)23)22(27)26-12-11-25-13-16(7-10-18(25)14-26)15-5-8-17(24)9-6-15/h2-6,8-9,16,18H,7,10-14H2,1H3/t16-,18+/m0/s1
Definition date:	2022-05-07
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	[(7~{R},9~{a}~{R})-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9~{a}-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone

TLR

TLR
Name:	5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
Formula:	C21 H19 F3 N4 O4
SMILES:	OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccnc(OC)c1
InChi:	InChI=1S/C21H19F3N4O4/c1-32-16-10-12(6-8-25-16)7-9-26-19(30)17-18(29)20(31)28-15(27-17)11-13-4-2-3-5-14(13)21(22,23)24/h2-6,8,10,29H,7,9,11H2,1H3,(H,26,30)(H,27,28,31)
Definition date:	2022-07-27
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide

0I0

0I0
Name:	2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]-N-(2-pyren-1-yloxyethyl)ethanamide
Formula:	C37 H31 N3 O7
SMILES:	CN1C(=O)N(CC(=O)NCCOc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O
InChi:	InChI=1S/C37H31N3O7/c1-20-24(35(44)34-27(41)7-4-8-28(34)42)14-15-26-31(20)36(45)40(37(46)39(26)2)19-30(43)38-17-18-47-29-16-12-23-10-9-21-5-3-6-22-11-13-25(29)33(23)32(21)22/h3,5-6,9-16,41H,4,7-8,17-19H2,1-2H3,(H,38,43)
Definition date:	2022-01-20
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]-~{N}-(2-pyren-1-yloxyethyl)ethanamide

0B8

0B8
Name:	2-pyren-1-yloxyethyl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate
Formula:	C37 H30 N2 O8
SMILES:	CN1C(=O)N(CC(=O)OCCOc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O
InChi:	InChI=1S/C37H30N2O8/c1-20-24(35(43)34-27(40)7-4-8-28(34)41)14-15-26-31(20)36(44)39(37(45)38(26)2)19-30(42)47-18-17-46-29-16-12-23-10-9-21-5-3-6-22-11-13-25(29)33(23)32(21)22/h3,5-6,9-16,40H,4,7-8,17-19H2,1-2H3
Definition date:	2022-01-20
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	2-pyren-1-yloxyethyl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate

7QW

7QW
Name:	6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one
Formula:	C20 H21 N3 O
SMILES:	N[CH]1CCN(C1)Cc2cccc(c2)c3ccc4c(O)nccc4c3
InChi:	InChI=1S/C20H21N3O/c21-18-7-9-23(13-18)12-14-2-1-3-15(10-14)16-4-5-19-17(11-16)6-8-22-20(19)24/h1-6,8,10-11,18H,7,9,12-13,21H2,(H,22,24)/t18-/m1/s1
Definition date:	2021-08-20
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	6-[3-[(3-azanylpyrrolidin-1-yl)methyl]phenyl]isoquinolin-1-ol

7RQ

7RQ
Name:	N-[6-[[9-(dimethylamino)-12H-benzo[a]phenoxazin-5-yl]amino]hexyl]-4-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[oxidanyl(oxidanylidene)-$l^4-azanyl]benzamide
Formula:	C38 H39 N5 O7
SMILES:	CN(C)c1ccc2Nc3c(Oc2c1)cc(NCCCCCCNC(=O)c4ccc(C(=O)C5=C(O)CCCC5=O)c(c4)[N+]([O-])=O)c6ccccc36
InChi:	InChI=1S/C38H39N5O7/c1-42(2)24-15-17-28-33(21-24)50-34-22-29(25-10-5-6-11-26(25)36(34)41-28)39-18-7-3-4-8-19-40-38(47)23-14-16-27(30(20-23)43(48)49)37(46)35-31(44)12-9-13-32(35)45/h5-6,10-11,14-17,20-22,39,41,44H,3-4,7-9,12-13,18-19H2,1-2H3,(H,40,47)
Definition date:	2021-10-15
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	~{N}-[6-[[9-(dimethylamino)-12~{H}-benzo[a]phenoxazin-5-yl]amino]hexyl]-3-nitro-4-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzamide

7W8

7W8
Name:	2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile
Formula:	C18 H17 F N4
SMILES:	CN(C)Cc1ccc(F)c(c1)c2ccc3c([nH]c(N)c3C#N)c2
InChi:	InChI=1S/C18H17FN4/c1-23(2)10-11-3-6-16(19)14(7-11)12-4-5-13-15(9-20)18(21)22-17(13)8-12/h3-8,22H,10,21H2,1-2H3
Synonyms:	2-Amino-6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1H-indole-3-carbonitrile
Definition date:	2021-09-09
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1~{H}-indole-3-carbonitrile

88O

88O
Name:	2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
Formula:	C17 H14 Cl N3 O4
SMILES:	[O-][N+](=O)c1ccc(NCCc2c[NH]c3cc(Cl)ccc32)c(c1)C(=O)O
InChi:	InChI=1S/C17H14ClN3O4/c18-11-1-3-13-10(9-20-16(13)7-11)5-6-19-15-4-2-12(21(24)25)8-14(15)17(22)23/h1-4,7-9,19-20H,5-6H2,(H,22,23)
Definition date:	2021-09-13
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid

8L6

8L6
Name:	Physachenolide C
Formula:	C30 H42 O9
SMILES:	CC=1CC(OC(=O)C=1C)C(C)(O)C1(O)CCC2(O)C3CC4OC44CCCC(=O)C4(C)C3CCC12COC(C)=O
InChi:	InChI=1S/C30H42O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h19-20,22-23,34-36H,6-15H2,1-5H3/t19-,20+,22-,23+,25-,26-,27+,28+,29+,30+/m0/s1
Definition date:	2021-09-22
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(22S)-14,17,20-trihydroxy-1,26-dioxo-5beta,6beta,9beta,17alpha-5,6:22,26-diepoxyergost-24-en-18-yl acetate

U9U

U9U
Name:	5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H17 F3 N4 O3
SMILES:	FC(F)(F)c1ccccc1CC1=NC(=O)C(O)=C(N1)C(=O)NCCc1ccncc1
InChi:	InChI=1S/C20H17F3N4O3/c21-20(22,23)14-4-2-1-3-13(14)11-15-26-16(17(28)19(30)27-15)18(29)25-10-7-12-5-8-24-9-6-12/h1-6,8-9,28H,7,10-11H2,(H,25,29)(H,26,27,30)
Definition date:	2022-08-15
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide

PV3

PV3
Name:	1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine
Formula:	C20 H19 Cl N2 O
SMILES:	Clc1cccc(c1)COc1ccccc1CNCc1ccncc1
InChi:	InChI=1S/C20H19ClN2O/c21-19-6-3-4-17(12-19)15-24-20-7-2-1-5-18(20)14-23-13-16-8-10-22-11-9-16/h1-12,23H,13-15H2
Definition date:	2022-05-31
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine

PVU

PVU
Name:	1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine
Formula:	C20 H19 Cl N2 O
SMILES:	Clc1cccc(c1)COc1ccccc1CNCc1cccnc1
InChi:	InChI=1S/C20H19ClN2O/c21-19-8-3-5-16(11-19)15-24-20-9-2-1-7-18(20)14-23-13-17-6-4-10-22-12-17/h1-12,23H,13-15H2
Definition date:	2022-05-31
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine

SE9

SE9
Name:	(2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H17 F3 N4 O4
SMILES:	OC1=C(N=C(NC1=O)c1cccc(c1)C(F)(F)F)C(=O)NCCc1ccnc(OC)c1
InChi:	InChI=1S/C20H17F3N4O4/c1-31-14-9-11(5-7-24-14)6-8-25-18(29)15-16(28)19(30)27-17(26-15)12-3-2-4-13(10-12)20(21,22)23/h2-5,7,9-10,28H,6,8H2,1H3,(H,25,29)(H,26,27,30)
Definition date:	2022-06-30
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide

T8I

T8I
Name:	5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H17 F3 N4 O4
SMILES:	COc1nccc(c1)CCNC(=O)C=1NC(=NC(=O)C=1O)c1ccc(cc1)C(F)(F)F
InChi:	InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-2-4-13(5-3-12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30)
Definition date:	2022-07-20
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide

V7J

V7J
Name:	2-(2,5-dioxopyrrolidin-1-yl)acetamide
Formula:	C6 H8 N2 O3
SMILES:	C(N)(CN1C(=O)CCC1=O)=O
InChi:	InChI=1S/C6H8N2O3/c7-4(9)3-8-5(10)1-2-6(8)11/h1-3H2,(H2,7,9)
Definition date:	2020-07-13
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	2-(2,5-dioxopyrrolidin-1-yl)acetamide

K2F

K2F
Name:	2'-methoxyethyl-adenosine-5'-thiophosphate
Formula:	C13 H20 N5 O7 P S
SMILES:	COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3c(N)ncnc23
InChi:	InChI=1S/C13H20N5O7PS/c1-22-2-3-23-10-9(19)7(4-24-26(20,21)27)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,27)/t7-,9-,10-,13-/m1/s1
Synonyms:	(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol
Definition date:	2022-05-16
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol

M3U

M3U
Name:	(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
Formula:	C14 H15 F2 N5 O3
SMILES:	CNC(=O)[CH]1C[CH](CN1C(=O)c2cnc3c[nH]nc3c2)OC(F)F
InChi:	InChI=1S/C14H15F2N5O3/c1-17-12(22)11-3-8(24-14(15)16)6-21(11)13(23)7-2-9-10(18-4-7)5-19-20-9/h2,4-5,8,11,14H,3,6H2,1H3,(H,17,22)(H,19,20)/t8-,11+/m0/s1
Definition date:	2022-07-21
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide

M4I

M4I
Name:	~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide
Formula:	C11 H14 N4 O
SMILES:	CNC(=O)c1cncc2[nH]nc(C(C)C)c12
InChi:	InChI=1S/C11H14N4O/c1-6(2)10-9-7(11(16)12-3)4-13-5-8(9)14-15-10/h4-6H,1-3H3,(H,12,16)(H,14,15)
Definition date:	2022-07-22
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide

K39

K39
Name:	2'-methoxyethyl-guanosine-5'-thiophosphate
Formula:	C13 H20 N5 O8 P S
SMILES:	COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3C(=O)NC(=Nc23)N
InChi:	InChI=1S/C13H20N5O8PS/c1-23-2-3-24-9-8(19)6(4-25-27(21,22)28)26-12(9)18-5-15-7-10(18)16-13(14)17-11(7)20/h5-6,8-9,12,19H,2-4H2,1H3,(H2,21,22,28)(H3,14,16,17,20)/t6-,8-,9-,12-/m1/s1
Synonyms:	2-azanyl-9-[(2R,3R,4R,5R)-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1H-purin-6-one
Definition date:	2022-05-17
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one

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數據於2024-10-16公開中

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