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17J
17J
Name:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
Formula:C18 H18 N6 O S
SMILES:O=C(Nc1cccnc1)N4CCN(c2nc(ns2)c3ccccc3)CC4
InChi:InChI=1S/C18H18N6OS/c25-17(20-15-7-4-8-19-13-15)23-9-11-24(12-10-23)18-21-16(22-26-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25)
Definition date:2012-10-25
Last modified:2024-09-27
Release date:2013-02-01
Identifier:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
17K
17K
Name:(3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine
Formula:C22 H22 N2 O7 S
SMILES:O=C(O)C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)Cc3ccccc3
InChi:InChI=1S/C22H22N2O7S/c1-22(32(29)30,14-31-18(26)11-15-7-3-2-4-8-15)19(21(27)28)23-20-16(13-25)12-17-9-5-6-10-24(17)20/h2-10,12-13,19,23H,11,14H2,1H3,(H,27,28)(H,29,30)/t19-,22-/m0/s1
Synonyms:penam sulfone SA1-204, open form
Definition date:2012-10-26
Last modified:2024-09-27
Release date:2013-07-31
Identifier:(3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine
17O
17O
Name:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
Formula:C12 H11 N3 O3 S2
SMILES:O=C(O)C3=CSC(c1nn2c(c1)CSC2)C(=CN3)C=O
InChi:InChI=1S/C12H11N3O3S2/c16-3-7-2-13-10(12(17)18)5-20-11(7)9-1-8-4-19-6-15(8)14-9/h1-3,5,11,13H,4,6H2,(H,17,18)/t11-/m1/s1
Definition date:2012-10-26
Last modified:2024-09-27
Release date:2013-07-31
Identifier:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
17Z
17Z
Name:2-methylnaphthalene-1,4-diol
Formula:C11 H10 O2
SMILES:Oc2c1ccccc1c(O)c(c2)C
InChi:InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3
Synonyms:Menadione, bound form
Definition date:2012-10-31
Last modified:2024-09-27
Release date:2013-03-06
Identifier:2-methylnaphthalene-1,4-diol
18A
18A
Name:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide
Formula:C19 H21 N O2
SMILES:O=C(Nc1ccc(cc1)C=Cc2cc(c(O)c(c2)C)C)CC
InChi:InChI=1S/C19H21NO2/c1-4-18(21)20-17-9-7-15(8-10-17)5-6-16-11-13(2)19(22)14(3)12-16/h5-12,22H,4H2,1-3H3,(H,20,21)/b6-5+
Synonyms:(E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionamide, bound form
Definition date:2012-11-01
Last modified:2024-09-27
Release date:2013-12-04
Identifier:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide
18W
18W
Name:3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
Formula:C20 H22 N2 O9
SMILES:O=C2C(=C(C(=Cc1c(c(c(n1)C)CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O
InChi:InChI=1S/C20H22N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h8,21H,2-7H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b15-8-
Definition date:2012-11-08
Last modified:2024-09-27
Release date:2013-02-22
Identifier:3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
TOG
TOG
Name:4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3 -ium-2-yl]-4-oxidanyl-butanoic acid
Formula:C16 H24 N4 O10 P2 S
SMILES:Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)CCC(O)=O)c(N)n1
InChi:InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,21H,3-6,8H2,1-2H3,(H,22,23)(H,27,28)(H2,17,18,19)(H2,24,25,26)
Synonyms:ThDP and decarboxylated 2-oxoglutarate adduct, covalent intermediate I, carboanion form
Definition date:2015-11-17
Last modified:2024-09-25
Release date:2016-06-22
Identifier:4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid
XKM
XKM
Name:3-(4-{[(4P)-5-{[(1R)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate
Formula:C30 H32 F2 N6 O3 S
SMILES:CN1CCC(NC(=O)OCC#Cc2c(F)cc(OCc3nnc(SC4C=CCCC4)n3c3cccnc3)cc2F)CC1
InChi:InChI=1S/C30H32F2N6O3S/c1-37-14-11-21(12-15-37)34-30(39)40-16-6-10-25-26(31)17-23(18-27(25)32)41-20-28-35-36-29(42-24-8-3-2-4-9-24)38(28)22-7-5-13-33-19-22/h3,5,7-8,13,17-19,21,24H,2,4,9,11-12,14-16,20H2,1H3,(H,34,39)/t24-/m0/s1
Definition date:2023-11-03
Last modified:2024-09-23
Release date:2024-08-21
Identifier:3-(4-{[(4P)-5-{[(1R)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate
AS1
AS1
Name:ARGININOSUCCINATE
Formula:C10 H18 N4 O6
SMILES:N[CH](CCCN=C(N)N[CH](CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1
Definition date:2001-03-30
Last modified:2024-09-23
Identifier:(2~{S})-2-[[(~{E})-~{N}'-[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]butanedioic acid
XEQ
XEQ
Name:(3~{S},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one
Formula:C19 H27 N O3
SMILES:COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH]3c2cc1OC
InChi:InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16+/m0/s1
Definition date:2023-10-31
Last modified:2024-09-20
Release date:2024-09-25
Identifier:(3~{S},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one
Y9G
Y9G
Name:8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:C12 H11 F N2 O5 S
SMILES:FS(=O)(=O)CCNc1cccc2c1NC=C(C2=O)C(=O)O
InChi:InChI=1S/C12H11FN2O5S/c13-21(19,20)5-4-14-9-3-1-2-7-10(9)15-6-8(11(7)16)12(17)18/h1-3,6,14H,4-5H2,(H,15,16)(H,17,18)
Definition date:2023-11-28
Last modified:2024-09-20
Release date:2024-09-25
Identifier:8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
A1ADB
A1ADB
Name:N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
Formula:C33 H35 N9 O
SMILES:Cc1cc(nc(N)n1)Nc1cc(cc(NC(=O)c2cccc(Nc3ccnc4ccccc43)c2)c1)CN1CCN(C)CC1
InChi:InChI=1S/C33H35N9O/c1-22-16-31(40-33(34)36-22)38-26-17-23(21-42-14-12-41(2)13-15-42)18-27(20-26)39-32(43)24-6-5-7-25(19-24)37-30-10-11-35-29-9-4-3-8-28(29)30/h3-11,16-20H,12-15,21H2,1-2H3,(H,35,37)(H,39,43)(H3,34,36,38,40)
Definition date:2024-01-19
Last modified:2024-09-20
Release date:2024-09-25
Identifier:N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
YOX
YOX
Name:2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile
Formula:C14 H13 I N2
SMILES:Ic1cccc2c1[nH]c(C3CCCC3)c2C#N
InChi:InChI=1S/C14H13IN2/c15-12-7-3-6-10-11(8-16)13(17-14(10)12)9-4-1-2-5-9/h3,6-7,9,17H,1-2,4-5H2
Definition date:2023-12-08
Last modified:2024-09-20
Release date:2024-09-25
Identifier:2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile
YCI
YCI
Name:8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:C16 H10 F N O6 S
SMILES:FS(=O)(=O)Oc1ccc(cc1)c1cccc2c1NC=C(C2=O)C(=O)O
InChi:InChI=1S/C16H10FNO6S/c17-25(22,23)24-10-6-4-9(5-7-10)11-2-1-3-12-14(11)18-8-13(15(12)19)16(20)21/h1-8H,(H,18,19)(H,20,21)
Definition date:2023-11-30
Last modified:2024-09-20
Release date:2024-09-25
Identifier:8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
ZTM
ZTM
Name:Actinium Ion
Formula:Ac
SMILES:[Ac+3]
InChi:InChI=1S/Ac/q+3
Definition date:2023-12-01
Last modified:2024-09-20
Release date:2024-09-25
Identifier:actinium(3+)
W9H
W9H
Name:2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid
Formula:C17 H13 N O2 S
SMILES:O=C(O)c1sc(Cc2ccccc2)nc1c1ccccc1
InChi:InChI=1S/C17H13NO2S/c19-17(20)16-15(13-9-5-2-6-10-13)18-14(21-16)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,19,20)
Definition date:2023-09-27
Last modified:2024-09-20
Release date:2024-09-25
Identifier:2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid
WHO
WHO
Name:3-(ethylsulfanylmethyl)-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
Formula:C14 H13 F3 N6 O2 S
SMILES:CCSCc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)C(F)(F)F
InChi:InChI=1S/C14H13F3N6O2S/c1-3-26-6-10-20-21-11-8(4-5-9(23(10)11)14(15,16)17)12(24)18-13-22-19-7(2)25-13/h4-5H,3,6H2,1-2H3,(H,18,22,24)
Definition date:2023-10-04
Last modified:2024-09-20
Release date:2024-09-25
Identifier:3-(ethylsulfanylmethyl)-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
WI0
WI0
Name:6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one
Formula:C20 H21 F3 N4 O4
SMILES:CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=O)c3c(C)nn(C)c3O
InChi:InChI=1S/C20H21F3N4O4/c1-5-31-9-8-27-18(30)14-10(2)12(6-7-13(14)24-19(27)20(21,22)23)16(28)15-11(3)25-26(4)17(15)29/h6-7,29H,5,8-9H2,1-4H3
Definition date:2023-10-04
Last modified:2024-09-20
Release date:2024-09-25
Identifier:6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one
WI9
WI9
Name:1,8-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
Formula:C24 H22 N2 O5
SMILES:CN1C(=O)N(Cc2ccccc2)C(=O)c3cc(cc(C)c13)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C24H22N2O5/c1-14-11-16(22(29)20-18(27)9-6-10-19(20)28)12-17-21(14)25(2)24(31)26(23(17)30)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,27H,6,9-10,13H2,1-2H3
Definition date:2023-10-04
Last modified:2024-09-20
Release date:2024-09-25
Identifier:1,8-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
A1H2F
A1H2F
Name:(3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
Formula:C47 H50 Cl N9 O3
SMILES:Cc1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc5)c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(Cc89)[CH]%10CCC(=O)NC%10=O)c6
InChi:InChI=1S/C47H50ClN9O3/c1-30-52-53-46-47(20-21-47)51-43(32-10-13-35(48)14-11-32)38-26-33(12-15-40(38)57(30)46)34-27-49-55(28-34)23-6-4-2-3-5-22-54-24-18-31(19-25-54)36-8-7-9-37-39(36)29-56(45(37)60)41-16-17-42(58)50-44(41)59/h7-15,26-28,31,41H,2-6,16-25,29H2,1H3,(H,50,58,59)/t41-/m0/s1
Definition date:2024-01-18
Last modified:2024-09-20
Release date:2024-09-25
Identifier:(3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
A1IOQ
A1IOQ
Name:7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione
Formula:C9 H11 Cl N4 O2
SMILES:CN1C(=O)N(C)c2ncn(CCCl)c2C1=O
InChi:InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
Definition date:2024-09-16
Last modified:2024-09-20
Release date:2024-09-25
Identifier:7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione
9ED
9ED
Name:[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (E)-octadec-9-enoate
Formula:C45 H85 O19 P3
SMILES:CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C45H85O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h17-20,37,40-45,48-50H,3-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b19-17+,20-18+/t37-,40-,41+,42+,43-,44-,45-/m1/s1
Synonyms:PtdIns(4,5)P2
Definition date:2022-01-14
Last modified:2024-09-19
Release date:2024-09-19
Identifier:[(2~{R})-2-[(~{E})-octadec-9-enoyl]oxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (~{E})-octadec-9-enoate
SAO
SAO
Name:5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine
Formula:C14 H21 N6 O5 S
SMILES:[NH3+]C(C(O)=O)CCSCC1OC(C(C1O)O)n2cnc3c2ncnc3N
InChi:InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1
Synonyms:S-ADENOSYL-L-HOMOCYSTEINE
Definition date:2016-04-08
Last modified:2024-09-18
Release date:2017-03-15
Identifier:5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine
V5H
V5H
Name:(2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate
Formula:C45 H85 Br4 O19 P3
SMILES:OP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)OCC(COC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)C(O)C1OP(=O)(O)O
InChi:InChI=1S/C45H85Br4O19P3/c1-3-5-7-9-13-19-25-34(46)36(48)27-21-15-11-17-23-29-38(50)63-31-33(65-39(51)30-24-18-12-16-22-28-37(49)35(47)26-20-14-10-8-6-4-2)32-64-71(61,62)68-43-40(52)41(53)44(66-69(55,56)57)45(42(43)54)67-70(58,59)60/h33-37,40-45,52-54H,3-32H2,1-2H3,(H,61,62)(H2,55,56,57)(H2,58,59,60)/t33-,34-,35?,36+,37?,40+,41-,42-,43+,44+,45+/m0/s1
Definition date:2023-09-08
Last modified:2024-09-18
Release date:2024-05-08
Identifier:(2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate
SH9
SH9
Name:4-ethoxy-1-benzothiophene-2-carboximidamide
Formula:C11 H12 N2 O S
SMILES:CCOc1cccc2sc(cc12)C(N)=N
InChi:InChI=1S/C11H12N2OS/c1-2-14-8-4-3-5-9-7(8)6-10(15-9)11(12)13/h3-6H,2H2,1H3,(H3,12,13)
Definition date:2022-12-15
Last modified:2024-09-17
Release date:2023-08-02
Identifier:4-ethoxy-1-benzothiophene-2-carboximidamide

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数据于2025-10-15公开中

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