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YN9
YN9
Name:3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
Formula:C23 H21 F O3
SMILES:Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc1)CCC(=O)O
InChi:InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
Definition date:2023-02-13
Last modified:2023-03-03
Release date:2023-03-08
Identifier:3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
JNQ
JNQ
Name:(2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Formula:C16 H23 N3 O5 S2
SMILES:C[CH](O)[CH]([CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O)C(O)=O
InChi:InChI=1S/C16H23N3O5S2/c1-7-11(10(8(2)20)14(21)22)18-12(15(23)24)13(7)26-9-5-19(6-9)16-17-3-4-25-16/h7-11,13,20H,3-6H2,1-2H3,(H,21,22)(H,23,24)/t7-,8-,10-,11-,13+/m1/s1
Synonyms:hydrolysed tebipenem
Definition date:2022-05-06
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
JNX
JNX
Name:(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
Formula:C16 H19 N3 O8 S2
SMILES:CO[C](NC(=O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2)C(O)=O)C(O)=O
InChi:InChI=1S/C16H19N3O8S2/c1-26-16(14(23)24,19-10(20)5-9-3-2-4-28-9)13-18-11(12(21)22)8(7-29-13)6-27-15(17)25/h2-4,8,13H,5-7H2,1H3,(H2,17,25)(H,19,20)(H,21,22)(H,23,24)/t8-,13+,16+/m0/s1
Synonyms:hydrolysed cefoxitin
Definition date:2022-05-06
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
JO9
JO9
Name:(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:C15 H25 N3 O4 S
SMILES:CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2
InChi:InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1
Synonyms:mecillinam degradation product
Definition date:2022-05-06
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
KD3
KD3
Name:3-deoxy-beta-D-manno-oct-2-ulopyranosonic acid
Formula:C8 H14 O8
SMILES:OC(=O)C1(O)CC(O)C(O)C(O1)C(O)CO
InChi:InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8+/m1/s1
Definition date:2023-02-14
Last modified:2023-03-03
Release date:2023-03-08
Identifier:3-deoxy-beta-D-manno-oct-2-ulopyranosonic acid
87K
87K
Name:henicosanoic acid
Formula:C21 H42 O2
SMILES:CCCCCCCCCCCCCCCCCCCCC(O)=O
InChi:InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
Definition date:2022-03-04
Last modified:2023-03-03
Release date:2023-03-08
Identifier:henicosanoic acid
8DK
8DK
Name:N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide
Formula:C22 H20 N6 O4
SMILES:Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23
InChi:InChI=1S/C22H20N6O4/c1-13-3-5-16(7-14(13)2)28-21-20(25-26-28)22(30)27(11-24-21)10-19(29)23-9-15-4-6-17-18(8-15)32-12-31-17/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)
Definition date:2022-03-08
Last modified:2023-03-03
Release date:2023-03-08
Identifier:~{N}-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide
8FO
8FO
Name:(2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid
Formula:C18 H16 F4 O2
SMILES:CC[CH](C(O)=O)c1ccc(c2ccc(C)c(F)c2)c(c1)C(F)(F)F
InChi:InChI=1S/C18H16F4O2/c1-3-13(17(23)24)11-6-7-14(15(8-11)18(20,21)22)12-5-4-10(2)16(19)9-12/h4-9,13H,3H2,1-2H3,(H,23,24)/t13-/m1/s1
Definition date:2022-03-08
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid
LWK
LWK
Name:(3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
Formula:C25 H27 N3 O3
SMILES:O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1CCN(Cc2ccccc2)CC1
InChi:InChI=1S/C25H27N3O3/c29-23-9-8-22(24(30)26-23)28-16-20-14-19(6-7-21(20)25(28)31)18-10-12-27(13-11-18)15-17-4-2-1-3-5-17/h1-7,14,18,22H,8-13,15-16H2,(H,26,29,30)/t22-/m0/s1
Definition date:2022-03-09
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
NZ0
NZ0
Name:(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
Formula:C13 H12 N6 O3 S
SMILES:OCc1ccc(cc1)c1ccnc(c1c1n[NH]nn1)S(N)(=O)=O
InChi:InChI=1S/C13H12N6O3S/c14-23(21,22)13-11(12-16-18-19-17-12)10(5-6-15-13)9-3-1-8(7-20)2-4-9/h1-6,20H,7H2,(H2,14,21,22)(H,16,17,18,19)
Definition date:2022-04-14
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
NZR
NZR
Name:(2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
Formula:C14 H13 N5 O2 S
SMILES:Cc1ccc(cc1)c1cccc(c1c1n[NH]nn1)S(N)(=O)=O
InChi:InChI=1S/C14H13N5O2S/c1-9-5-7-10(8-6-9)11-3-2-4-12(22(15,20)21)13(11)14-16-18-19-17-14/h2-8H,1H3,(H2,15,20,21)(H,16,17,18,19)
Definition date:2022-04-14
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
O0F
O0F
Name:(6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide
Formula:C7 H9 N7 O4 S2
SMILES:NS(=O)(=O)c1cc(c(cc1N)c1n[NH]nn1)S(N)(=O)=O
InChi:InChI=1S/C7H9N7O4S2/c8-4-1-3(7-11-13-14-12-7)5(19(9,15)16)2-6(4)20(10,17)18/h1-2H,8H2,(H2,9,15,16)(H2,10,17,18)(H,11,12,13,14)
Definition date:2022-04-14
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide
O0L
O0L
Name:(2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol
Formula:C14 H12 N4 O2
SMILES:OCc1ccc(cc1)c1cccc(O)c1c1nnn[NH]1
InChi:InChI=1S/C14H12N4O2/c19-8-9-4-6-10(7-5-9)11-2-1-3-12(20)13(11)14-15-17-18-16-14/h1-7,19-20H,8H2,(H,15,16,17,18)
Definition date:2022-04-14
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol
8IH
8IH
Name:(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid
Formula:C17 H13 Cl2 F3 O2
SMILES:CC[CH](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
InChi:InChI=1S/C17H13Cl2F3O2/c1-2-13(16(23)24)9-3-4-14(15(7-9)17(20,21)22)10-5-11(18)8-12(19)6-10/h3-8,13H,2H2,1H3,(H,23,24)/t13-/m1/s1
Definition date:2022-03-08
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid
8IT
8IT
Name:(2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid
Formula:C14 H13 F N2 O2
SMILES:CC[CH](C(O)=O)c1ccc(c(F)c1)c2cncnc2
InChi:InChI=1S/C14H13FN2O2/c1-2-11(14(18)19)9-3-4-12(13(15)5-9)10-6-16-8-17-7-10/h3-8,11H,2H2,1H3,(H,18,19)/t11-/m1/s1
Definition date:2022-03-08
Last modified:2023-03-03
Release date:2023-03-08
Identifier:(2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid
5YP
5YP
Name:4-[(3-ethanoylphenyl)sulfamoyl]-~{N}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
Formula:C24 H18 F N3 O4 S2
SMILES:CC(=O)c1cccc(N[S](=O)(=O)c2ccc(cc2)C(=O)Nc3scc(n3)c4cccc(F)c4)c1
InChi:InChI=1S/C24H18FN3O4S2/c1-15(29)17-4-3-7-20(13-17)28-34(31,32)21-10-8-16(9-11-21)23(30)27-24-26-22(14-33-24)18-5-2-6-19(25)12-18/h2-14,28H,1H3,(H,26,27,30)
Definition date:2021-08-31
Last modified:2023-03-03
Release date:2023-03-08
Identifier:4-[(3-ethanoylphenyl)sulfamoyl]-~{N}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
WGK
WGK
Name:ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
Formula:C20 H26 N2 O4
SMILES:O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)c2c(C)c1
InChi:InChI=1S/C20H26N2O4/c1-5-26-20(23)14-6-8-22(9-7-14)18-10-13(2)19-16(21-18)11-15(24-3)12-17(19)25-4/h10-12,14H,5-9H2,1-4H3
Definition date:2022-09-08
Last modified:2023-02-24
Release date:2023-03-01
Identifier:ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
SQR
SQR
Name:[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
Formula:C20 H28 N2 O16 S
SMILES:CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]2O)[CH](CO)O[CH]1Oc3ccc(cc3)[N](=O)=O
InChi:InChI=1S/C20H28N2O16S/c1-8(25)21-13-15(27)17(12(7-24)36-19(13)34-10-4-2-9(3-5-10)22(29)30)37-20-16(28)18(38-39(31,32)33)14(26)11(6-23)35-20/h2-5,11-20,23-24,26-28H,6-7H2,1H3,(H,21,25)(H,31,32,33)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1
Definition date:2022-12-19
Last modified:2023-02-24
Release date:2023-03-01
Identifier:[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
I6Y
I6Y
Name:1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole
Formula:C19 H22 N4
SMILES:C1CN(CCN1)CCn2ccc3cc(ccc23)c4ccncc4
InChi:InChI=1S/C19H22N4/c1-2-19-18(15-17(1)16-3-6-20-7-4-16)5-10-23(19)14-13-22-11-8-21-9-12-22/h1-7,10,15,21H,8-9,11-14H2
Definition date:2022-02-16
Last modified:2023-02-24
Release date:2023-03-01
Identifier:1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole
SWL
SWL
Name:2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
Formula:C19 H23 N5 O S3
SMILES:Cc1ncc(n1C)c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC
InChi:InChI=1S/C19H23N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10,25,28H,4-5,8,20H2,1-3H3
Definition date:2020-04-27
Last modified:2023-02-24
Release date:2023-03-01
Identifier:2-[(S)-butyl(hydroxy)-lambda~4~-sulfanyl]-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
XJI
XJI
Name:(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
Formula:C19 H14 Cl2 F2 N4 O2
SMILES:Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccc(Cl)cc1F
InChi:InChI=1S/C19H14Cl2F2N4O2/c20-10-2-3-11(15(23)6-10)18-12(8-25-27-18)19(29)26-16(7-17(24)28)9-1-4-14(22)13(21)5-9/h1-6,8,16H,7H2,(H2,24,28)(H,25,27)(H,26,29)/t16-/m0/s1
Definition date:2022-11-22
Last modified:2023-02-24
Release date:2023-03-01
Identifier:(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
UZL
UZL
Name:O2'-methylycytidine
Formula:C10 H15 N3 O5
SMILES:CO[CH]1[CH](O)[CH](CO)O[CH]1N2C=CC(=NC2=O)N
InChi:InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1
Synonyms:4-azanyl-1-[(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one
Definition date:2023-02-17
Last modified:2023-02-24
Release date:2023-03-01
Identifier:4-azanyl-1-[(2~{R},3~{R},4~{R},5~{R})-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one
Y3E
Y3E
Name:4-phenyl-1,3-thiazole-2(3H)-thione
Formula:C9 H7 N S2
SMILES:S=C1NC(=CS1)c1ccccc1
InChi:InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
Definition date:2023-01-03
Last modified:2023-02-24
Release date:2023-03-01
Identifier:4-phenyl-1,3-thiazole-2(3H)-thione
XNR
XNR
Name:N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
Formula:C25 H31 F2 N3 O3 S
SMILES:Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N(CC2)C(=O)C2CCCC2)c1C
InChi:InChI=1S/C25H31F2N3O3S/c1-17-15-29(11-12-30(17)25(31)19-5-3-4-6-19)16-20-13-22(27)14-24(18(20)2)28-34(32,33)23-9-7-21(26)8-10-23/h7-10,13-14,17,19,28H,3-6,11-12,15-16H2,1-2H3/t17-/m0/s1
Definition date:2022-11-30
Last modified:2023-02-24
Release date:2023-03-01
Identifier:N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
XNX
XNX
Name:4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
Formula:C21 H11 Cl2 F N2 O3
SMILES:O=C(O)c1ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cccc1Cl
InChi:InChI=1S/C21H11Cl2FN2O3/c22-13-3-1-4-14(23)17(13)20(27)26-16-6-2-5-15(24)18(16)19(25-26)11-7-9-12(10-8-11)21(28)29/h1-10H,(H,28,29)
Definition date:2022-11-30
Last modified:2023-02-24
Release date:2023-03-01
Identifier:4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid

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数据于2024-11-06公开中

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