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UB4
UB4
Name:(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid
Formula:C11 H12 N2 O2 S
SMILES:C(O)(C(CCc2nc1ccccc1s2)N)=O
InChi:InChI=1S/C11H12N2O2S/c12-7(11(14)15)5-6-10-13-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m0/s1
Definition date:2020-05-06
Last modified:2024-09-27
Release date:2020-05-20
Identifier:(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid
XK6
XK6
Name:8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:C10 H6 F N O5 S
SMILES:FS(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O
InChi:InChI=1S/C10H6FNO5S/c11-18(16,17)7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
Definition date:2023-11-03
Last modified:2024-09-27
Release date:2024-09-25
Identifier:8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
4IJ
4IJ
Name:5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate
Formula:C14 H11 Cl N2 O2
SMILES:Clc1cc(cnc1)OC(=O)c1cccc2NCCc12
InChi:InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2
Definition date:2021-07-08
Last modified:2024-09-27
Release date:2021-09-29
Identifier:5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate
A1AIV
A1AIV
Name:4-aminobutanenitrile
Formula:C4 H8 N2
SMILES:N#CCCCN
InChi:InChI=1S/C4H8N2/c5-3-1-2-4-6/h1-3,5H2
Definition date:2024-03-25
Last modified:2024-09-27
Release date:2024-06-05
Identifier:4-aminobutanenitrile
T3
T3
Name:3,5,3'TRIIODOTHYRONINE
Formula:C15 H12 I3 N O4
SMILES:O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2
InChi:InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
Synonyms:T3
Definition date:1999-07-12
Last modified:2024-09-27
Identifier:O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine
YPK
YPK
Name:[(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
Formula:C26 H41 N7 O3
SMILES:CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12
InChi:InChI=1S/C26H41N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h15-16,18,20-21,29H,6-14,17H2,1-5H3/t21-/m0/s1
Synonyms:HYDROXYETHYLAMINE BACE INHIBITOR
Definition date:2023-12-08
Last modified:2024-09-27
Release date:2024-05-29
Identifier:[(3~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
UB6
UB6
Name:(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
Formula:C27 H32 N6 O3 S
SMILES:CCC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
InChi:InChI=1S/C27H32N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h9-10,12-14,17-18H,5-8,11H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1
Definition date:2022-08-16
Last modified:2024-09-27
Release date:2022-11-16
Identifier:(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
QOH
QOH
Name:11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide
Formula:C28 H52 N4 O6
SMILES:CC(C)CCCCCCCCCC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCNC(=O)CC[CH](C)NC1=O
InChi:InChI=1S/C28H52N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h19-23,26,33-34H,5-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t20-,21+,22-,23-,26-/m0/s1
Synonyms:Syrbactin inhibitor
Definition date:2020-07-09
Last modified:2024-09-27
Release date:2021-05-19
Identifier:11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide
RGI
RGI
Name:METHYLCARBAMIC ACID
Formula:C2 H5 N O2
SMILES:O=C(O)NC
InChi:InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)
Definition date:2002-06-19
Last modified:2024-09-27
Identifier:methylcarbamic acid
YCH
YCH
Name:[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol
Formula:C3 H7 B O4
SMILES:OC[CH]1COB(O)O1
InChi:InChI=1S/C3H7BO4/c5-1-3-2-7-4(6)8-3/h3,5-6H,1-2H2/t3-/m0/s1
Definition date:2023-06-13
Last modified:2024-09-27
Release date:2024-01-17
Identifier:[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol
PUO
PUO
Name:1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
Formula:C24 H24 Cl F N2 O3
SMILES:CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
InChi:InChI=1S/C24H24ClFN2O3/c1-3-6-15-11-16-12-27-9-10-28(20(30)4-2)13-17(27)14-31-24(16)23(26)21(15)22-18(25)7-5-8-19(22)29/h5,7-8,11,17,29H,4,9-10,12-14H2,1-2H3/t17-/m1/s1
Definition date:2022-10-04
Last modified:2024-09-27
Release date:2023-07-12
Identifier:1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
4IN
4IN
Name:4-AMINO-L-TRYPTOPHAN
Formula:C11 H13 N3 O2
SMILES:O=C(O)C(N)Cc2c1c(cccc1nc2)N
InChi:InChI=1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1
Synonyms:2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID
Definition date:2003-04-15
Last modified:2024-09-27
Identifier:4-amino-L-tryptophan
X70
X70
Name:(1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C28 H40 F5 N5 O6
SMILES:CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CC(F)(F)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C28H40F5N5O6/c1-25(2,3)19(36-24(44)28(31,32)33)23(43)38-10-14-16(26(14,4)5)17(38)21(41)35-15(9-13-7-6-8-34-20(13)40)18(39)22(42)37-11-27(29,30)12-37/h13-19,39H,6-12H2,1-5H3,(H,34,40)(H,35,41)(H,36,44)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
Definition date:2022-11-02
Last modified:2024-09-27
Release date:2023-10-11
Identifier:(1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
QOK
QOK
Name:7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione
Formula:C11 H16 N4 O4
SMILES:COCCOCn1cnc2N(C)C(=O)N(C)C(=O)c12
InChi:InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)7-19-5-4-18-3/h6H,4-5,7H2,1-3H3
Definition date:2020-07-13
Last modified:2024-09-27
Release date:2020-12-16
Identifier:7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione
R2T
R2T
Name:beta,gamma-dihydroxyglutamine
Formula:C5 H10 N2 O5
SMILES:O=C(N)C(O)C(O)C(C(=O)O)N
InChi:InChI=1S/C5H10N2O5/c6-1(5(11)12)2(8)3(9)4(7)10/h1-3,8-9H,6H2,(H2,7,10)(H,11,12)/t1-,2+,3-/m0/s1
Definition date:2014-01-29
Last modified:2024-09-27
Release date:2014-05-07
Identifier:(2S,3R,4S)-2,5-diamino-3,4-dihydroxy-5-oxopentanoic acid (non-preferred name)
4IO
4IO
Name:5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
Formula:C20 H12 Cl N3 O6 S
SMILES:[O-][N+](=O)c1cc(ccc1)S(=O)(=O)n1ccc2cc(ccc21)C(=O)Oc1cc(Cl)cnc1
InChi:InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H
Definition date:2021-07-08
Last modified:2024-09-27
Release date:2021-09-29
Identifier:5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
S9U
S9U
Name:[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:C25 H44 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:InChI=1S/C25H43N3O8S/c1-15(2)10-20(28-25(32)36-14-19-12-18(19)11-16-6-4-3-5-7-16)23(30)27-21(24(31)37(33,34)35)13-17-8-9-26-22(17)29/h15-21,24,31H,3-14H2,1-2H3,(H4-,26,27,28,29,30,32,33,34,35)/p+1/t17-,18+,19-,20-,21-,24-/m0/s1
Definition date:2022-06-29
Last modified:2024-09-27
Release date:2022-07-06
Identifier:[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
RGL
RGL
Name:ARGINAL
Formula:C6 H15 N4 O
SMILES:O=CC(N)CCCNC(=[NH2+])N
InChi:InChI=1S/C6H14N4O/c7-5(4-11)2-1-3-10-6(8)9/h4-5H,1-3,7H2,(H4,8,9,10)/p+1/t5-/m0/s1
Definition date:2010-05-18
Last modified:2024-09-27
Identifier:amino{[(4S)-4-amino-5-oxopentyl]amino}methaniminium
YCK
YCK
Name:N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
Formula:C17 H35 N4 O8 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(N)CC(C)C
InChi:InChI=1S/C17H35N4O8P/c1-11(2)9-12(18)15(24)21-8-7-19-13(22)5-6-20-16(25)14(23)17(3,4)10-29-30(26,27)28/h11-12,14,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,25)(H,21,24)(H2,26,27,28)/t12-,14-/m0/s1
Definition date:2023-01-24
Last modified:2024-09-27
Release date:2023-06-21
Identifier:N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
V2E
V2E
Name:3-morpholin-4-yl-4-nitro-benzaldehyde
Formula:C11 H12 N2 O4
SMILES:[O-][N+](=O)c1ccc(C=O)cc1N2CCOCC2
InChi:InChI=1S/C11H12N2O4/c14-8-9-1-2-10(13(15)16)11(7-9)12-3-5-17-6-4-12/h1-2,7-8H,3-6H2
Definition date:2021-04-08
Last modified:2024-09-27
Release date:2021-06-09
Identifier:3-morpholin-4-yl-4-nitro-benzaldehyde
A1AJE
A1AJE
Name:(S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid
Formula:C8 H9 N O4 S
SMILES:OS(=O)c1cc(c(OC)cc1)C(N)=O
InChi:InChI=1S/C8H9NO4S/c1-13-7-3-2-5(14(11)12)4-6(7)8(9)10/h2-4H,1H3,(H2,9,10)(H,11,12)
Definition date:2024-04-03
Last modified:2024-09-27
Release date:2024-05-15
Identifier:(S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid
KK9
KK9
Name:N-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
Formula:C16 H16 Cl N O2
SMILES:CCC(=O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1
InChi:InChI=1S/C16H16ClNO2/c1-3-16(19)18-13-7-4-11(2)15(10-13)20-14-8-5-12(17)6-9-14/h4-10H,3H2,1-2H3,(H,18,19)
Definition date:2020-07-30
Last modified:2024-09-27
Release date:2021-02-03
Identifier:~{N}-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
ZS8
ZS8
Name:(2S)-2-amino-2-methyldec-8-ynoic acid
Formula:C11 H19 N O2
SMILES:NC(C(=O)O)(C)CCCCCC#CC
InChi:InChI=1S/C11H19NO2/c1-3-4-5-6-7-8-9-11(2,12)10(13)14/h5-9,12H2,1-2H3,(H,13,14)/t11-/m0/s1
Definition date:2016-04-06
Last modified:2024-09-27
Release date:2016-10-19
Identifier:(2S)-2-amino-2-methyldec-8-ynoic acid
YPP
YPP
Name:Hydrolyzed piperacillin
Formula:C23 H29 N5 O8 S
SMILES:O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
InChi:InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17-/m1/s1
Synonyms:(2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Definition date:2011-01-06
Last modified:2024-09-27
Identifier:(2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
UON
UON
Name:4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde
Formula:C15 H11 Cl N2 O2
SMILES:COc1ccc2n(c(Cl)nc2c1)c3ccc(C=O)cc3
InChi:InChI=1S/C15H11ClN2O2/c1-20-12-6-7-14-13(8-12)17-15(16)18(14)11-4-2-10(9-19)3-5-11/h2-9H,1H3
Definition date:2021-03-03
Last modified:2024-09-27
Release date:2021-06-09
Identifier:4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde

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数据于2025-10-15公开中

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