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DJ3

DJ3
Name:	5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid
Formula:	C20 H30 O3
SMILES:	CCCCCC=CCC=CC=CC=C[CH]1O[CH]1CCCC(O)=O
InChi:	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
Definition date:	2017-03-23
Last modified:	2019-09-04
Release date:	2017-08-23
Identifier:	4-[(2~{S},3~{S})-3-[(1~{E},3~{E},5~{Z},8~{Z})-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid

FT5

FT5
Name:	(3~{R})-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
Formula:	C7 H12 O5
SMILES:	O[CH]1C[CH](C[CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)/t3-,4+,5-,6-
Definition date:	2018-07-25
Last modified:	2019-09-04
Release date:	2019-07-24
Identifier:	(3~{R})-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid

5SV

5SV
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate
Formula:	C30 H54 N5 O7 P
SMILES:	CCCCCCCCCCCCCCCCCCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C30H54N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40-43(38,39)41-21-24-26(36)27(37)30(42-24)35-23-34-25-28(31)32-22-33-29(25)35/h22-24,26-27,30,36-37H,2-21H2,1H3,(H,38,39)(H2,31,32,33)/t24-,26-,27-,30-/m1/s1
Definition date:	2015-11-25
Last modified:	2019-09-04
Release date:	2015-12-16
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate

WPL

WPL
Name:	(1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
Formula:	C8 H14 O5
SMILES:	C[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C8H14O5/c1-4-2-8(13,7(11)12)3-5(9)6(4)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,8-/m0/s1
Definition date:	2014-01-15
Last modified:	2019-09-01
Release date:	2014-11-05
Identifier:	(1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid

FQZ

FQZ
Name:	(1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid
Formula:	C8 H14 O4
SMILES:	C[CH]1C[CH](C[CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C8H14O4/c1-4-2-5(8(11)12)3-6(9)7(4)10/h4-7,9-10H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,7+/m0/s1
Definition date:	2018-07-25
Last modified:	2019-09-01
Release date:	2019-07-24
Identifier:	(1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(oxidanyl)cyclohexane-1-carboxylic acid

FSQ

FSQ
Name:	(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid
Formula:	C8 H14 O5
SMILES:	C[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C8H14O5/c1-8(13)3-4(7(11)12)2-5(9)6(8)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6-,8+/m0/s1
Definition date:	2018-07-25
Last modified:	2019-09-01
Release date:	2019-07-24
Identifier:	(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid

NRS

NRS
Name:	N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
Formula:	C19 H15 N3 O4 S
SMILES:	O=S(c1ccc2c(c1)NC(C(N2)=O)=O)(N(C)c3ccc4c(c3)cccc4)=O
InChi:	InChI=1S/C19H15N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3,(H,20,23)(H,21,24)
Definition date:	2019-05-28
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

NRV

NRV
Name:	N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine
Formula:	C16 H20 F N5 S
SMILES:	Cn2c1ccc(cc1c3c2nc(SCCN(CC)CC)nn3)F
InChi:	InChI=1S/C16H20FN5S/c1-4-22(5-2)8-9-23-16-18-15-14(19-20-16)12-10-11(17)6-7-13(12)21(15)3/h6-7,10H,4-5,8-9H2,1-3H3
Definition date:	2019-05-28
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine

NRY

NRY
Name:	1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
Formula:	C21 H15 F2 N2 O
SMILES:	c2[n+](c(c1ccc(F)cc1)c3cccn3c2)CC(=O)c4ccc(cc4)F
InChi:	InChI=1S/C21H15F2N2O/c22-17-7-3-15(4-8-17)20(26)14-25-13-12-24-11-1-2-19(24)21(25)16-5-9-18(23)10-6-16/h1-13H,14H2/q+1
Definition date:	2019-05-28
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium

K3Z

K3Z
Name:	(E)-3-(4-methoxyphenyl)acrylic acid
Formula:	C10 H10 O3
SMILES:	COc1ccc(C=CC(O)=O)cc1
InChi:	InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
Definition date:	2019-04-17
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	(~{E})-3-(4-methoxyphenyl)prop-2-enoic acid

K4J

K4J
Name:	(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
Formula:	C28 H23 B F2 N2 O6
SMILES:	C(c5c4c(cc(N1C(COC1=O)c2cc(F)c(cc2)B(O)O)c(C3CC3)c4)oc5c6ccc(cc6)F)(NC)=O
InChi:	InChI=1S/C28H23BF2N2O6/c1-32-27(34)25-19-11-18(14-2-3-14)22(12-24(19)39-26(25)15-4-7-17(30)8-5-15)33-23(13-38-28(33)35)16-6-9-20(29(36)37)21(31)10-16/h4-12,14,23,36-37H,2-3,13H2,1H3,(H,32,34)/t23-/m1/s1
Definition date:	2018-10-29
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid

K4M

K4M
Name:	(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
Formula:	C27 H21 B F2 N4 O4
SMILES:	c6(cc(c1n(ncn1)c5cc3c(c(c(c2ccc(cc2)F)o3)C(NC)=O)cc5C4CC4)ccc6B(O)O)F
InChi:	InChI=1S/C27H21BF2N4O4/c1-31-27(35)24-19-11-18(14-2-3-14)22(12-23(19)38-25(24)15-4-7-17(29)8-5-15)34-26(32-13-33-34)16-6-9-20(28(36)37)21(30)10-16/h4-14,36-37H,2-3H2,1H3,(H,31,35)
Definition date:	2018-10-29
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid

K4P

K4P
Name:	6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
Formula:	C27 H23 B Cl F N2 O6 S
SMILES:	CNC(=O)c4c(c1ccc(cc1)F)oc5cc(N(c3cc2COB(c2c(Cl)c3)O)S(C)(=O)=O)c(cc45)C6CC6
InChi:	InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-11-19(14-3-4-14)22(12-23(20)38-26(24)15-5-7-17(30)8-6-15)32(39(2,35)36)18-9-16-13-37-28(34)25(16)21(29)10-18/h5-12,14,34H,3-4,13H2,1-2H3,(H,31,33)
Definition date:	2018-10-29
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

K4S

K4S
Name:	(4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid
Formula:	C26 H24 B F N2 O6 S
SMILES:	CNC(c1c4c(oc1c2ccc(cc2)F)cc(N(S(=O)(C)=O)c3ccc(cc3)B(O)O)c(c4)C5CC5)=O
InChi:	InChI=1S/C26H24BFN2O6S/c1-29-26(31)24-21-13-20(15-3-4-15)22(14-23(21)36-25(24)16-5-9-18(28)10-6-16)30(37(2,34)35)19-11-7-17(8-12-19)27(32)33/h5-15,32-33H,3-4H2,1-2H3,(H,29,31)
Definition date:	2018-10-29
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	(4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid

JC4

JC4
Name:	2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
Formula:	C19 H19 N O10
SMILES:	c3cc(c1cc([N+](=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O)O)O)cc3
InChi:	InChI=1S/C19H19NO10/c21-8-14-15(22)16(23)17(24)19(30-14)29-13-4-2-1-3-12(13)9-5-10(18(25)26)7-11(6-9)20(27)28/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14-,15+,16+,17-,19-/m1/s1
Definition date:	2018-08-29
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid

JC7

JC7
Name:	N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
Formula:	C22 H25 F3 N2 O8 S
SMILES:	c3ccc(OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(=O)(=O)C)ccc2)c3C(F)(F)F
InChi:	InChI=1S/C22H25F3N2O8S/c1-11(29)26-18-20(31)19(30)16(10-28)35-21(18)34-15-8-4-7-14(22(23,24)25)17(15)12-5-3-6-13(9-12)27-36(2,32)33/h3-9,16,18-21,27-28,30-31H,10H2,1-2H3,(H,26,29)/t16-,18-,19+,20-,21-/m1/s1
Definition date:	2018-08-29
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide

JCD

JCD
Name:	2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
Formula:	C21 H22 N2 O10
SMILES:	[N+](=O)(c1cc(cc(c1)c3c(OC2C(NC(C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-]
InChi:	InChI=1S/C21H22N2O10/c1-10(25)22-17-19(27)18(26)16(9-24)33-21(17)32-15-5-3-2-4-14(15)11-6-12(20(28)29)8-13(7-11)23(30)31/h2-8,16-19,21,24,26-27H,9H2,1H3,(H,22,25)(H,28,29)/t16-,17-,18+,19-,21-/m1/s1
Definition date:	2018-08-29
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid

K81

K81
Name:	N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide
Formula:	C25 H25 F3 N4 O4
SMILES:	c1(nc(OCCO)cc(c1)c2c(ccc(c2)NC(c3ccnc(c3)C(F)(F)F)=O)C)N4CCOCC4
InChi:	InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34)
Definition date:	2018-11-08
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide

MF1

MF1
Name:	[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
Formula:	C29 H47 O4 P
SMILES:	CCCCCCCCCCCCCCCCCCOC(P(O)(O)=O)c1cccc2c1cccc2
InChi:	InChI=1S/C29H47O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-29(34(30,31)32)28-24-20-22-26-21-17-18-23-27(26)28/h17-18,20-24,29H,2-16,19,25H2,1H3,(H2,30,31,32)/t29-/m0/s1
Definition date:	2019-03-29
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid

MFJ

MFJ
Name:	[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid
Formula:	C23 H29 O4 P
SMILES:	c1ccc2c(cccc2c1)C(OCC=[C@H]/C=CCC/C=CCCC)P(=O)(O)O
InChi:	InChI=1S/C23H29O4P/c1-2-3-4-5-6-7-8-9-10-13-19-27-23(28(24,25)26)22-18-14-16-20-15-11-12-17-21(20)22/h4-5,8-18,23H,2-3,6-7,19H2,1H3,(H2,24,25,26)/b5-4-,9-8-,13-10+/t23-/m1/s1
Definition date:	2019-03-29
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid

K0W

K0W
Name:	[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
Formula:	C6 H20 O30 P8
SMILES:	O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:	InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4+,5-,6+/m0/s1
Definition date:	2019-04-13
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate

KHJ

KHJ
Name:	1,1'-dimethyl-4,4'-bipyridin-1-ium
Formula:	C12 H14 N2
SMILES:	C[n+]2ccc(c1cc[n+](cc1)C)cc2
InChi:	InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
Definition date:	2018-12-07
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	1,1'-dimethyl-4,4'-bipyridin-1-ium

OOD

OOD
Name:	2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
Formula:	C23 H23 N7 O3
SMILES:	C(=O)(OCC(Nc1n(nc(C(C)(C)C)c1)c2ccccc2)=O)c3ccc(cc3)n4cnnn4
InChi:	InChI=1S/C23H23N7O3/c1-23(2,3)19-13-20(30(26-19)18-7-5-4-6-8-18)25-21(31)14-33-22(32)16-9-11-17(12-10-16)29-15-24-27-28-29/h4-13,15H,14H2,1-3H3,(H,25,31)
Definition date:	2019-07-02
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate

OOM

OOM
Name:	N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
Formula:	C22 H23 N7 O2 S
SMILES:	CC(C)(C)c1nn(c(c1)NC(CSc3nnnn3c2ccc(cc2)O)=O)c4ccccc4
InChi:	InChI=1S/C22H23N7O2S/c1-22(2,3)18-13-19(28(25-18)15-7-5-4-6-8-15)23-20(31)14-32-21-24-26-27-29(21)16-9-11-17(30)12-10-16/h4-13,30H,14H2,1-3H3,(H,23,31)
Definition date:	2019-07-02
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide

PWY

PWY
Name:	(6-methoxynaphthalen-2-yl)acetic acid
Formula:	C13 H12 O3
SMILES:	c1cc(CC(=O)O)cc2c1cc(cc2)OC
InChi:	InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)
Definition date:	2019-08-28
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	(6-methoxynaphthalen-2-yl)acetic acid

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數據於2024-07-31公開中

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