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HQ3

HQ3
Name:	5-methyl-1-(phenylmethyl)imidazole-2-carboxylic acid
Formula:	C12 H12 N2 O2
SMILES:	Cc1cnc(n1Cc2ccccc2)C(O)=O
InChi:	InChI=1S/C12H12N2O2/c1-9-7-13-11(12(15)16)14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
Definition date:	2021-01-27
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	5-methyl-1-(phenylmethyl)imidazole-2-carboxylic acid

HQF

HQF
Name:	1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid
Formula:	C12 H10 N4 O2 S
SMILES:	Nc1sc2cc(Cn3ccnc3C(O)=O)ccc2n1
InChi:	InChI=1S/C12H10N4O2S/c13-12-15-8-2-1-7(5-9(8)19-12)6-16-4-3-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18)
Definition date:	2021-01-27
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid

HR0

HR0
Name:	5-hydroxy-2-methylpyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile
Formula:	C11 H7 N5 O
SMILES:	Cc1nn2c3ncccc3c(O)nc2c1C#N
InChi:	InChI=1S/C11H7N5O/c1-6-8(5-12)10-14-11(17)7-3-2-4-13-9(7)16(10)15-6/h2-4H,1H3,(H,14,17)
Definition date:	2021-01-28
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	4-methyl-8-oxidanyl-2,3,7,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile

62S

62S
Name:	[(2~{S})-3-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
Formula:	C31 H35 N4 O6 P
SMILES:	N[CH](CCc1ccccc1)[P](O)(=O)C[CH](Cc2onc(c2)c3ccccc3O)C(=O)N[CH](Cc4ccccc4)C(N)=O
InChi:	InChI=1S/C31H35N4O6P/c32-29(16-15-21-9-3-1-4-10-21)42(39,40)20-23(18-24-19-26(35-41-24)25-13-7-8-14-28(25)36)31(38)34-27(30(33)37)17-22-11-5-2-6-12-22/h1-14,19,23,27,29,36H,15-18,20,32H2,(H2,33,37)(H,34,38)(H,39,40)/t23-,27+,29-/m1/s1
Definition date:	2021-07-23
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	[(2~{S})-3-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid

674

674
Name:	6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
Formula:	C15 H10 O5
SMILES:	O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)c(O)c3
InChi:	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
Definition date:	2007-08-28
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

7OO

7OO
Name:	[(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
Formula:	C37 H44 N3 O4 P
SMILES:	CC(C)C[CH](NC(=O)[CH](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[CH](N)CCc4ccccc4)C(N)=O
InChi:	InChI=1S/C37H44N3O4P/c1-26(2)20-34(36(39)41)40-37(42)33(25-45(43,44)35(38)19-18-27-12-6-3-7-13-27)23-28-21-31(29-14-8-4-9-15-29)24-32(22-28)30-16-10-5-11-17-30/h3-17,21-22,24,26,33-35H,18-20,23,25,38H2,1-2H3,(H2,39,41)(H,40,42)(H,43,44)/t33-,34+,35-/m1/s1
Definition date:	2021-08-12
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	[(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid

84W

84W
Name:	[7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium
Formula:	C13 H14 N5 O
SMILES:	Cn1cc(cn1)c1ccc2C(=O)NN=C(C[NH3+])c2c1
InChi:	InChI=1S/C13H13N5O/c1-18-7-9(6-15-18)8-2-3-10-11(4-8)12(5-14)16-17-13(10)19/h2-4,6-7H,5,14H2,1H3,(H,17,19)/p+1
Definition date:	2021-09-04
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	[7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium

85E

85E
Name:	{7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium
Formula:	C24 H18 F N6 O
SMILES:	N#Cc1c2ccccc2cc(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1
InChi:	InChI=1S/C24H17FN6O/c1-31-23(22-18(10-26)15-5-3-2-4-13(15)9-20(22)25)19(12-28-31)14-6-7-16-17(8-14)21(11-27)29-30-24(16)32/h2-9,12H,11,27H2,1H3,(H,30,32)/p+1
Definition date:	2021-09-04
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	{7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium

85K

85K
Name:	(7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium
Formula:	C23 H19 Cl F N6 O2
SMILES:	N#Cc1c(OC2CC2)cc(Cl)c(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1
InChi:	InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)/p+1
Definition date:	2021-09-04
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	(7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium

WOV

WOV
Name:	2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid
Formula:	C13 H13 N O3
SMILES:	c1(C)ccc(n1c2ccc(cc2C(O)=O)O)C
InChi:	InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)12-6-5-10(15)7-11(12)13(16)17/h3-7,15H,1-2H3,(H,16,17)
Definition date:	2020-11-02
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid

VCW

VCW
Name:	[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
Formula:	C9 H18 O10 S
SMILES:	OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1
Synonyms:	sulfoquinovosyl glycerol
Definition date:	2021-05-05
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R})-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

XA4

XA4
Name:	(20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one
Formula:	C30 H38 N8 O2
SMILES:	c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2)c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C
InChi:	InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
Definition date:	2020-12-07
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(5aE,20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(5H)-one

XRP

XRP
Name:	3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole
Formula:	C16 H15 N3 S
SMILES:	c1cccc(c1)n2cnc(n2)SCc3ccc(cc3)C
InChi:	InChI=1S/C16H15N3S/c1-13-7-9-14(10-8-13)11-20-16-17-12-19(18-16)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
Definition date:	2021-01-07
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole

WDP

WDP
Name:	Sequanamycin 9
Formula:	C61 H102 N4 O20 S
SMILES:	CC3C(OC1C(C(/CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C(C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3)=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C
InChi:	InChI=1S/C61H102N4O20S/c1-32(2)25-45(66)81-51-39(9)50(34(4)30-77-58-54(75-18)53(74-17)47(67)42(12)80-58)83-56(70)41(11)52(82-46-26-35(5)65(16)29-37(7)78-46)38(8)49(84-57-48(68)44(64-76-19)27-36(6)79-57)33(3)28-61(15,55(69)40(51)10)85-59(71)63-60(13,14)31-62-86(72,73)43-23-21-20-22-24-43/h20-24,32-42,46-54,57-58,62,67-68H,25-31H2,1-19H3,(H,63,71)/b64-44+/t33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,46-,47+,48+,49-,50+,51+,52-,53+,54+,57-,58+,61-/m0/s1
Definition date:	2020-10-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-{[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}propan-2-yl]-10-{[(2S,3R,4E,6R)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-7-[({2-methyl-1-[(phenylsulfonyl)amino]propan-2-yl}carbamoyl)oxy]-6,14-dioxo-12-{[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy}-1-oxacyclotetradecan-4-yl 3-methylbutanoate (non-preferred name)

V4J

V4J
Name:	2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
Formula:	C18 H32 N2 O5 S
SMILES:	C(CCC(OCCOCCCC(CC)O)=O)CC1C2C(CS1)NC(N2)=O
InChi:	InChI=1S/C18H32N2O5S/c1-2-13(21)6-5-9-24-10-11-25-16(22)8-4-3-7-15-17-14(12-26-15)19-18(23)20-17/h13-15,17,21H,2-12H2,1H3,(H2,19,20,23)/t13-,14+,15+,17+/m1/s1
Definition date:	2020-06-25
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

HLL

HLL
Name:	1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid
Formula:	C8 H9 N5 O2
SMILES:	OC(=O)c1nccn1CCn2ccnn2
InChi:	InChI=1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)
Definition date:	2021-01-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid

HML

HML
Name:	1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
Formula:	C12 H9 F3 N2 O2
SMILES:	OC(=O)c1nccn1Cc2ccc(cc2)C(F)(F)F
InChi:	InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-8(2-4-9)7-17-6-5-16-10(17)11(18)19/h1-6H,7H2,(H,18,19)
Definition date:	2021-01-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid

V85

V85
Name:	(2R)-N,3-diphenyl-2-sulfanyl-propanamide
Formula:	C15 H15 N O S
SMILES:	S[CH](Cc1ccccc1)C(=O)Nc2ccccc2
InChi:	InChI=1S/C15H15NOS/c17-15(16-13-9-5-2-6-10-13)14(18)11-12-7-3-1-4-8-12/h1-10,14,18H,11H2,(H,16,17)/t14-/m1/s1
Synonyms:	N,3-diphenyl-2-sulfanylpropanamide
Definition date:	2021-04-26
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(2~{R})-~{N},3-diphenyl-2-sulfanyl-propanamide

JBC

JBC
Name:	5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid
Formula:	C14 H10 N2 O6
SMILES:	OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O
InChi:	InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+
Definition date:	2021-05-12
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	5-[(~{E})-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid

JBF

JBF
Name:	3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
Formula:	C15 H9 F N2 O3
SMILES:	OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F
InChi:	InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)
Definition date:	2021-05-12
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

JBL

JBL
Name:	4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Formula:	C21 H15 N3 O4
SMILES:	OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
InChi:	InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
Definition date:	2021-05-12
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid

JBO

JBO
Name:	2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
Formula:	C14 H11 F3 N2 O2
SMILES:	Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
InChi:	InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
Definition date:	2021-05-12
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid

JBR

JBR
Name:	4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
Formula:	C23 H16 O6
SMILES:	OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
InChi:	InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
Definition date:	2021-05-12
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid

9QU

9QU
Name:	N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide
Formula:	C24 H27 N5 O
SMILES:	O=C(CNCc1cc2ccccc2[NH]1)NC1CCC(CC1)c1nc2ccccc2[NH]1
InChi:	InChI=1S/C24H27N5O/c30-23(15-25-14-19-13-17-5-1-2-6-20(17)26-19)27-18-11-9-16(10-12-18)24-28-21-7-3-4-8-22(21)29-24/h1-8,13,16,18,25-26H,9-12,14-15H2,(H,27,30)(H,28,29)/t16-,18+
Definition date:	2021-10-26
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide

1KQ

1KQ
Name:	2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
Formula:	C29 H32 N6 O S
SMILES:	Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[CH]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1
InChi:	InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1
Definition date:	2021-07-02
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1~{R})-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1~{H}-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

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222415

數據於2024-07-10公開中

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