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4NS
4NS
Name:4-nitrophenyl sulfate
Formula:C6 H5 N O6 S
SMILES:O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)O
InChi:InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)
Synonyms:4-nitrophenyl hydrogen sulfate
Definition date:2009-02-03
Last modified:2021-03-01
Identifier:4-nitrophenyl hydrogen sulfate
4O1
4O1
Name:N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
Formula:C25 H32 Cl N5 O5 S
SMILES:Clc2ccc1cc(ccc1c2)S(=O)(=O)N(CC(=O)N)C3C(=O)N(CC3)C(C(=O)N4CCCN(C)CC4)C
InChi:InChI=1S/C25H32ClN5O5S/c1-17(24(33)29-10-3-9-28(2)12-13-29)30-11-8-22(25(30)34)31(16-23(27)32)37(35,36)21-7-5-18-14-20(26)6-4-19(18)15-21/h4-7,14-15,17,22H,3,8-13,16H2,1-2H3,(H2,27,32)/t17-,22-/m0/s1
Synonyms:GTC000401
Definition date:2015-02-13
Last modified:2021-03-01
Release date:2015-09-30
Identifier:N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
4OA
4OA
Name:(3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid
Formula:C24 H40 O3
SMILES:O=C(O)CCC(C4C3(C(C2C(C1(CCC(O)CC1CC2)C)CC3)CC4)C)C
InChi:InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
Synonyms:Lithocholic acid
Definition date:2008-12-01
Last modified:2021-03-01
Identifier:(3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid
4OJ
4OJ
Name:(2-methylphenyl) dihydrogen phosphate
Formula:C7 H9 O4 P
SMILES:O=P(O)(Oc1ccccc1C)O
InChi:InChI=1S/C7H9O4P/c1-6-4-2-3-5-7(6)11-12(8,9)10/h2-5H,1H3,(H2,8,9,10)
Synonyms:o-cresyl-phosphate
Definition date:2012-09-30
Last modified:2021-03-01
Release date:2013-02-01
Identifier:2-methylphenyl dihydrogen phosphate
4S7
4S7
Name:1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium
Formula:C21 H45 N3 O3 P
SMILES:C(CP(O)(=O)OCCCCCCCCCCCCCCCCCC)CN=[N+]=N
InChi:InChI=1S/C21H44N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-28(25,26)21-18-19-23-24-22/h22H,2-21H2,1H3/p+1
Synonyms:octadecyl hydrogen (R)-(3-azidopropyl)phosphonate
Definition date:2015-05-20
Last modified:2021-03-01
Release date:2016-05-25
Identifier:1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium
ASW
ASW
Name:N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
Formula:C21 H19 N3 O3 S
SMILES:O=S(=O)(Nc1ccc(c(OC)c1)Nc2c4c(nc3c2cccc3)cccc4)C
InChi:InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
Synonyms:Amsacrine
Definition date:2012-07-25
Last modified:2021-03-01
Release date:2013-07-17
Identifier:N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
AT4
AT4
Name:5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE
Formula:C10 H15 N5 O9 P2 S
SMILES:O=P(O)(S)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1
Synonyms:ADENOSINE 5'-O-(2-THIODIPHOSPHATE)
Definition date:2007-01-23
Last modified:2021-03-01
Identifier:5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]adenosine
AUF
AUF
Name:triethylphosphanuidylgold(1+)
Formula:C6 H15 Au P
SMILES:[Au+].CC[P--](CC)CC
InChi:InChI=1S/C6H15P.Au/c1-4-7(5-2)6-3
Synonyms:gold(I)-triethylphosphane
Definition date:2015-09-18
Last modified:2021-03-01
Release date:2016-09-14
Identifier:triethylphosphanuidylgold(1+)
AUI
AUI
Name:3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one
Formula:C25 H33 N O2
SMILES:O=C2c1c(cccc1)NC(=C2CC=C(/C)CCC=C(/C)CC(O)C=C(/C)C)C
InChi:InChI=1S/C25H33NO2/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26-24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27H,8-9,14,16H2,1-5H3,(H,26,28)/b18-13+,19-10+/t21-/m0/s1
Synonyms:Dehydroxy-aurachin RE
Definition date:2013-07-29
Last modified:2021-03-01
Release date:2014-01-01
Identifier:3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one
AV1
AV1
Name:[(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Formula:C15 H22 Br N5 O13 P2
SMILES:O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3c(Br)nc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C15H22BrN5O13P2/c16-15-20-8-12(17)18-4-19-13(8)21(15)14-11(25)10(24)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(23)5(22)1-30-6/h4-7,9-11,14,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,17,18,19)/p-2/t5-,6+,7+,9-,10+,11+,14+/m0/s1
Synonyms:8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE
Definition date:2011-09-07
Last modified:2021-03-01
Identifier:[(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
AVY
AVY
Name:(1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C31 H48 N4 O10 S
SMILES:C(CC1CCNC1=O)(C(S(O)(=O)=O)O)NC(C(CC(C)C)NC(=O)OC3(Cc2ccccc2)CCN(CC3)C(=O)OC(C)(C)C)=O
InChi:InChI=1S/C31H48N4O10S/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43)/t22-,23-,24-,27+/m0/s1
Synonyms:bound form
Definition date:2017-07-28
Last modified:2021-03-01
Release date:2018-04-04
Identifier:(1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
AW4
AW4
Name:(1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C22 H32 Cl N3 O8 S
SMILES:C1(=O)NCCC1CC(NC(C(NC(=O)OCCc2cccc(c2)Cl)CC(C)C)=O)C(O)S(O)(=O)=O
InChi:InChI=1S/C22H32ClN3O8S/c1-13(2)10-17(26-22(30)34-9-7-14-4-3-5-16(23)11-14)20(28)25-18(21(29)35(31,32)33)12-15-6-8-24-19(15)27/h3-5,11,13,15,17-18,21,29H,6-10,12H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,17-,18-,21-/m0/s1
Synonyms:bound form
Definition date:2017-07-28
Last modified:2021-03-01
Release date:2018-04-04
Identifier:(1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
AXM
AXM
Name:N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
Formula:C12 H19 N O2
SMILES:O=C(NO)CC13CC2CC(CC(C1)C2)C3
InChi:InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)/t8-,9+,10-,12-
Synonyms:Adamantane acetic acid hydroxamate
Definition date:2012-10-05
Last modified:2021-03-01
Release date:2013-01-18
Identifier:N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
AY6
AY6
Name:5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
Formula:C22 H21 Cl3 N4 O
SMILES:n2(c(c(C)c(C(=O)NN1CCCCC1)n2)c3ccc(cc3)Cl)c4c(Cl)cc(cc4)Cl
InChi:InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
Synonyms:Rimonabant
Definition date:2018-12-05
Last modified:2021-03-01
Release date:2018-12-26
Identifier:5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
AYB
AYB
Name:5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine
Formula:C20 H32 N7 O10 P
SMILES:O=C(OCCC)NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C20H32N7O10P/c1-2-7-34-20(31)23-6-4-3-5-11(21)19(30)37-38(32,33)35-8-12-14(28)15(29)18(36-12)27-10-26-13-16(22)24-9-25-17(13)27/h9-12,14-15,18,28-29H,2-8,21H2,1H3,(H,23,31)(H,32,33)(H2,22,24,25)/t11-,12+,14+,15+,18+/m0/s1
Synonyms:NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE
Definition date:2008-02-20
Last modified:2021-03-01
Identifier:5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine
AZ9
AZ9
Name:6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione
Formula:C6 H5 N5 O2
SMILES:c21nncnc1C(N(C)C(N2)=O)=O
InChi:InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)
Synonyms:1-demethyltoxoflavin
Definition date:2016-04-18
Last modified:2021-03-01
Release date:2016-05-04
Identifier:6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione
B11
B11
Name:N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE
Formula:C24 H26 F N3 O4 S
SMILES:O=S(=O)(Nc2cccc(Oc1ccc(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4
InChi:InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2
Synonyms:4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE
Definition date:2005-06-27
Last modified:2021-03-01
Identifier:N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide
B1K
B1K
Name:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
Formula:C15 H19 N3 O6
SMILES:COc1ccc(cc1)c2[nH]nc(n2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
InChi:InChI=1S/C15H19N3O6/c1-23-8-4-2-7(3-5-8)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)24-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1
Synonyms:JLH270
Definition date:2017-09-05
Last modified:2021-03-01
Release date:2018-02-28
Identifier:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
B1R
B1R
Name:[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium
Formula:C20 H16 N2 O2 Ru S
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)C3%10C%12=C%11C6=C3[Ru]4564789%10C5=C4C9C8=C57
InChi:InChI=1S/C15H15N2O2S.C5H.Ru/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14
Synonyms:biotinylruthenocene
Definition date:2012-12-06
Last modified:2021-03-01
Release date:2013-08-14
Identifier:[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium
B32
B32
Name:5'-S-[2-(decylamino)ethyl]-5'-thioadenosine
Formula:C22 H38 N6 O3 S
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCNCCCCCCCCCC)N
InChi:InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
Synonyms:S-adenosyl-N-decyl-aminoethyl (SADAE)
Definition date:2009-05-04
Last modified:2021-03-01
Identifier:5'-S-[2-(decylamino)ethyl]-5'-thioadenosine
B4Q
B4Q
Name:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine
Formula:C25 H27 N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C
InChi:InChI=1S/C25H27N3/c1-3-20-8-4-5-9-22(20)21-13-12-19(16-18(21)2)17-26-15-14-25-27-23-10-6-7-11-24(23)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)
Synonyms:CAM4739
Definition date:2017-09-09
Last modified:2021-03-01
Release date:2018-02-28
Identifier:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine
B5L
B5L
Name:N~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium
Formula:C13 H38 N5
SMILES:C([N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+])CCC[NH3+]
InChi:InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4
Synonyms:N4-bis(aminopropyl)spermidine
Definition date:2019-01-16
Last modified:2021-03-01
Release date:2019-06-26
Identifier:N~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium
B65
B65
Name:(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
Formula:C16 H19 O7 P S
SMILES:O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2
InChi:InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
Synonyms:BPH-652
Definition date:2007-11-14
Last modified:2021-03-01
Identifier:(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
B6Y
B6Y
Name:(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C26 H46 N4 O10 S
SMILES:C(=O)(NC(C(=O)NC(CC1CCNC1=O)C(S(=O)(=O)O)O)CC(C)C)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC
InChi:InChI=1S/C26H46N4O10S/c1-7-26(9-12-30(13-10-26)24(35)40-25(4,5)6)39-23(34)29-18(14-16(2)3)21(32)28-19(22(33)41(36,37)38)15-17-8-11-27-20(17)31/h16-19,22,33H,7-15H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t17-,18-,19-,22+/m0/s1
Synonyms:bound form
Definition date:2017-08-02
Last modified:2021-03-01
Release date:2018-04-04
Identifier:(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
EW4
EW4
Name:[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
Formula:C29 H39 N7 O
SMILES:c1(ccn(c1)CC3CCN(C2CCCCC=C2)CC3)C(=O)N6CC(n4cnc5c4cc(C)nc5N)(C6)C
InChi:InChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1
Synonyms:MTF9975
Definition date:2018-02-05
Last modified:2021-03-01
Release date:2018-03-14
Identifier:[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone

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数据于2024-07-31公开中

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