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MLX
MLX
Name:N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide
Formula:C13 H13 Cl F3 N3 O4
SMILES:FC(F)(F)C(=O)NCCCN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O
InChi:InChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22)
Definition date:2017-03-09
Last modified:2024-09-27
Release date:2017-12-20
Identifier:N-{3-[(chloroacetyl)(4-nitrophenyl)amino]propyl}-2,2,2-trifluoroacetamide
MLY
MLY
Name:N-DIMETHYL-LYSINE
Formula:C8 H18 N2 O2
SMILES:O=C(O)C(N)CCCCN(C)C
InChi:InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:N~6~,N~6~-dimethyl-L-lysine
M79
M79
Name:2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide
Formula:C18 H26 Cl N3 O2
SMILES:CC(C)(Nc1ccccc1)C(=O)N2CCC(CC2)CNC(=O)CCl
InChi:InChI=1S/C18H26ClN3O2/c1-18(2,21-15-6-4-3-5-7-15)17(24)22-10-8-14(9-11-22)13-20-16(23)12-19/h3-7,14,21H,8-13H2,1-2H3,(H,20,23)
Definition date:2022-07-25
Last modified:2024-09-27
Release date:2023-09-20
Identifier:2-chloranyl-~{N}-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide
UPQ
UPQ
Name:4-(4-methylimidazol-1-yl)benzaldehyde
Formula:C11 H10 N2 O
SMILES:Cc1cn(cn1)c2ccc(C=O)cc2
InChi:InChI=1S/C11H10N2O/c1-9-6-13(8-12-9)11-4-2-10(7-14)3-5-11/h2-8H,1H3
Definition date:2021-03-04
Last modified:2024-09-27
Release date:2021-06-16
Identifier:4-(4-methylimidazol-1-yl)benzaldehyde
SQ3
SQ3
Name:(1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C23 H29 Cl2 N3 O5
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COc1ccc(Cl)cc1Cl
InChi:InChI=1S/C23H29Cl2N3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,12,14-15,19-20,29H,5-7,9-11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20-/m0/s1
Definition date:2023-08-28
Last modified:2024-09-27
Release date:2024-08-28
Identifier:(1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
T47
T47
Name:1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
Formula:C13 H17 Cl N2 O
SMILES:N1(CCN(C(C)=O)CC1)Cc2cccc(c2)Cl
InChi:InChI=1S/C13H17ClN2O/c1-11(17)16-7-5-15(6-8-16)10-12-3-2-4-13(14)9-12/h2-4,9H,5-8,10H2,1H3
Definition date:2020-03-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
MLZ
MLZ
Name:N-METHYL-LYSINE
Formula:C7 H16 N2 O2
SMILES:O=C(O)C(N)CCCCNC
InChi:InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:N~6~-methyl-L-lysine
NTA
NTA
Name:NITRILOTRIACETIC ACID
Formula:C6 H9 N O6
SMILES:O=C(O)CN(CC(=O)O)CC(=O)O
InChi:InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
Definition date:1999-09-02
Last modified:2024-09-27
Identifier:2,2',2''-nitrilotriacetic acid
XLK
XLK
Name:(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
Formula:C25 H41 F O3
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C
InChi:InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1
Definition date:2022-11-29
Last modified:2024-09-27
Release date:2023-12-13
Identifier:(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
SQ6
SQ6
Name:2,2'-azanediyldiacetic acid
Formula:C4 H7 N O4
SMILES:O=C(O)CNCC(=O)O
InChi:InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
Definition date:2022-07-07
Last modified:2024-09-27
Release date:2022-12-07
Identifier:2,2'-azanediyldiacetic acid
PVY
PVY
Name:9-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium
Formula:C35 H44 N3 O6
SMILES:CCCCCCOCCOCCNC(c1cc(c(cc1)C(O)=O)C3=C2C(=CC(/C=C2)=[N+](C)C)Oc4cc(ccc34)N(C)C)=O
InChi:InChI=1S/C35H43N3O6/c1-6-7-8-9-17-42-19-20-43-18-16-36-34(39)24-10-13-27(35(40)41)30(21-24)33-28-14-11-25(37(2)3)22-31(28)44-32-23-26(38(4)5)12-15-29(32)33/h10-15,21-23H,6-9,16-20H2,1-5H3,(H-,36,39,40,41)/p+1
Definition date:2019-08-26
Last modified:2024-09-27
Release date:2020-09-30
Identifier:9-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium
KL8
KL8
Name:(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
Formula:C16 H16 B O5 S
SMILES:OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
InChi:InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m1/s1
Definition date:2019-06-04
Last modified:2024-09-27
Release date:2020-03-25
Identifier:(4~{S})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
XLN
XLN
Name:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
Formula:C17 H33 N2 O8 P S
SMILES:CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(COP(O)O)(C)C)O)=O)=O)(=O)=O
InChi:InChI=1S/C17H33N2O8PS/c1-4-5-6-11-29(25,26)12-7-9-18-14(20)8-10-19-16(22)15(21)17(2,3)13-27-28(23)24/h6,11,15,21,23-24H,4-5,7-10,12-13H2,1-3H3,(H,18,20)(H,19,22)/b11-6-/t15-/m0/s1
Definition date:2018-11-16
Last modified:2024-09-27
Release date:2019-03-13
Identifier:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
4JS
4JS
Name:N-(quinolin-3-yl)propanamide
Formula:C12 H12 N2 O
SMILES:n1c2ccccc2cc(c1)NC(CC)=O
InChi:InChI=1S/C12H12N2O/c1-2-12(15)14-10-7-9-5-3-4-6-11(9)13-8-10/h3-8H,2H2,1H3,(H,14,15)
Synonyms:N-(quinolin-3-yl)prop-2-enamide, bound form
Definition date:2015-03-23
Last modified:2024-09-27
Release date:2015-08-12
Identifier:N-(quinolin-3-yl)propanamide
ZBR
ZBR
Name:1,3,5-tris(bromomethyl)benzene
Formula:C9 H9 Br3
SMILES:BrCc1cc(cc(c1)CBr)CBr
InChi:InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2
Definition date:2011-02-16
Last modified:2024-09-27
Identifier:1,3,5-tris(bromomethyl)benzene
Y0E
Y0E
Name:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
Formula:C30 H27 N3 O2
SMILES:CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29+/m0/s1
Definition date:2022-12-19
Last modified:2024-09-27
Release date:2023-08-09
Identifier:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
X8F
X8F
Name:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Formula:C24 H41 F N4 O6
SMILES:CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:InChI=1S/C24H41FN4O6/c1-13(25)10-11-16(18(30)21(32)26-5)27-20(31)17-15-9-7-8-14(15)12-29(17)22(33)19(24(2,3)4)28-23(34)35-6/h13-19,30H,7-12H2,1-6H3,(H,26,32)(H,27,31)(H,28,34)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
Definition date:2023-10-24
Last modified:2024-09-27
Release date:2024-03-06
Identifier:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)
ZU0
ZU0
Name:O-tert-butyl-L-threonine
Formula:C8 H17 N O3
SMILES:O=C(O)C(N)C(OC(C)(C)C)C
InChi:InChI=1S/C8H17NO3/c1-5(6(9)7(10)11)12-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1
Definition date:2008-12-10
Last modified:2024-09-27
Identifier:O-tert-butyl-L-threonine
ZU3
ZU3
Name:N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide
Formula:C32 H49 N5 O7
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C)CC(C)C)CNC(=O)C(C)(C)C
InChi:InChI=1S/C32H49N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,20,23-26H,12-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,24+,25-,26-/m0/s1
Synonyms:TG-0204998
Definition date:2008-10-30
Last modified:2024-09-27
Identifier:N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-{(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl}-L-leucinamide
A1H9Q
A1H9Q
Name:~{N}-[(4-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
Formula:C20 H27 N3 O
SMILES:COc1ccc(CNc2ccc(CN3CCN(C)CC3)cc2)cc1
InChi:InChI=1S/C20H27N3O/c1-22-11-13-23(14-12-22)16-18-3-7-19(8-4-18)21-15-17-5-9-20(24-2)10-6-17/h3-10,21H,11-16H2,1-2H3
Definition date:2024-04-29
Last modified:2024-09-27
Release date:2024-10-02
Identifier:~{N}-[(4-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
UCI
UCI
Name:(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form)
Formula:C21 H23 F3 N2 O4 S
SMILES:O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChi:InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1
Definition date:2022-08-16
Last modified:2024-09-27
Release date:2023-05-10
Identifier:(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
T4D
T4D
Name:2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
Formula:C13 H15 N3 O3 S
SMILES:N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O
InChi:InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3
Definition date:2020-03-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
UCJ
UCJ
Name:propan-2-yl hydrogen (S)-methylphosphonate
Formula:C4 H11 O3 P
SMILES:O=P(OC(C)C)(O)C
InChi:InChI=1S/C4H11O3P/c1-4(2)7-8(3,5)6/h4H,1-3H3,(H,5,6)
Definition date:2020-05-07
Last modified:2024-09-27
Release date:2021-02-17
Identifier:propan-2-yl hydrogen (S)-methylphosphonate
X8H
X8H
Name:(1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
Formula:C14 H19 N2 O7 P
SMILES:Oc1c(CC2CC(CC2=N)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:InChI=1S/C14H19N2O7P/c1-7-13(17)11(10(5-16-7)6-23-24(20,21)22)3-8-2-9(14(18)19)4-12(8)15/h5,8-9,15,17H,2-4,6H2,1H3,(H,18,19)(H2,20,21,22)/b15-12-/t8-,9+/m0/s1
Definition date:2022-11-06
Last modified:2024-09-27
Release date:2023-02-22
Identifier:(1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
Y0I
Y0I
Name:(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
Formula:C30 H28 N4 O2
SMILES:CC(NC(=O)C(N(C(=O)CC=N)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:InChI=1S/C30H28N4O2/c1-22(23-9-4-2-5-10-23)33-30(36)29(26-13-8-20-32-21-26)34(28(35)18-19-31)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-17,19-22,29,31H,18H2,1H3,(H,33,36)/t22-,29+/m0/s1
Definition date:2022-12-19
Last modified:2024-09-27
Release date:2023-08-09
Identifier:(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide

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数据于2025-10-22公开中

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