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YWX
YWX
表記:2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
組成式:C19 H13 F3 N6 O
SMILES:O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F
InChi:InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6-
別名:inhibitor CT1, bound form
定義日:2023-03-02
最終更新日:2024-09-27
公開日:2023-07-12
識別子（ID）:2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
ME7
ME7
表記:1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione)
組成式:C10 H8 N2 O4
SMILES:O=C1N(C(=O)C=C1)CCN2C(=O)C=CC2=O
InChi:InChI=1S/C10H8N2O4/c13-7-1-2-8(14)11(7)5-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
定義日:2011-03-04
最終更新日:2024-09-27
識別子（ID）:1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione)
O0O
O0O
表記:2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
組成式:C20 H28 Cl2 N4 O2
SMILES:ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccc(Cl)cc3
InChi:InChI=1S/C20H28Cl2N4O2/c21-13-18(27)24-14-15-5-11-26(12-6-15)19(28)20(7-9-23-10-8-20)25-17-3-1-16(22)2-4-17/h1-4,15,23,25H,5-14H2,(H,24,27)
定義日:2022-08-25
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
UIA
UIA
表記:[(2~{R})-1-azanylpropan-2-yl]carbamic acid
組成式:C4 H10 N2 O2
SMILES:C[CH](CN)NC(O)=O
InChi:InChI=1S/C4H10N2O2/c1-3(2-5)6-4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m1/s1
定義日:2019-10-12
最終更新日:2024-09-27
公開日:2021-02-17
識別子（ID）:[(2~{R})-1-azanylpropan-2-yl]carbamic acid
NLS
NLS
表記:4-[(6-fluoropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
組成式:C11 H9 F N2 O5 S2
SMILES:N(c1nc(F)ccc1)S(c2ccc(S(=O)(=O)O)cc2)(=O)=O
InChi:InChI=1S/C11H9FN2O5S2/c12-10-2-1-3-11(13-10)14-20(15,16)8-4-6-9(7-5-8)21(17,18)19/h1-7H,(H,13,14)(H,17,18,19)
定義日:2019-05-20
最終更新日:2024-09-27
公開日:2020-03-04
識別子（ID）:4-[(6-fluoropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
YJ8
YJ8
表記:(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
組成式:C25 H25 Cl I N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(I)cc3)CC4)C5
InChi:InChI=1S/C25H25ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
定義日:2011-05-19
最終更新日:2024-09-27
識別子（ID）:(4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-{[1-(4-iodophenyl)cyclopropyl]carbonyl}-L-prolinamide
ME9
ME9
表記:1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)
組成式:C12 H12 N2 O4
SMILES:O=C1C=CC(=O)N1CCCCN2C(=O)C=CC2=O
InChi:InChI=1S/C12H12N2O4/c15-9-3-4-10(16)13(9)7-1-2-8-14-11(17)5-6-12(14)18/h3-6H,1-2,7-8H2
定義日:2011-03-04
最終更新日:2024-09-27
識別子（ID）:1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)
YWZ
YWZ
表記:4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
組成式:C23 H27 F O8 S
SMILES:O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2)F
InChi:InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2
定義日:2016-02-11
最終更新日:2024-09-27
公開日:2016-06-01
識別子（ID）:4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
N7P
N7P
表記:1-ACETYL-L-PROLINE
組成式:C7 H11 N O3
SMILES:OC(=O)C1N(C(=O)C)CCC1
InChi:InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
別名:N-ACETYLPROLINE
定義日:2003-02-21
最終更新日:2024-09-27
識別子（ID）:1-acetyl-L-proline
Y5X
Y5X
表記:2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
組成式:C12 H7 Cl F N3 O3
SMILES:O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([O-])=O
InChi:InChI=1S/C12H7ClFN3O3/c13-11-2-1-9(17(19)20)4-10(11)12(18)16-8-3-7(14)5-15-6-8/h1-6H,(H,16,18)
定義日:2023-01-05
最終更新日:2024-09-27
公開日:2024-04-17
識別子（ID）:2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
NLV
NLV
表記:4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
組成式:C11 H9 Cl N2 O5 S2
SMILES:N(c1nc(Cl)ccc1)S(c2ccc(cc2)S(=O)(=O)O)(=O)=O
InChi:InChI=1S/C11H9ClN2O5S2/c12-10-2-1-3-11(13-10)14-20(15,16)8-4-6-9(7-5-8)21(17,18)19/h1-7H,(H,13,14)(H,17,18,19)
定義日:2019-05-20
最終更新日:2024-09-27
公開日:2020-03-04
識別子（ID）:4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
UVQ
UVQ
表記:4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
組成式:C16 H14 F N O3 S
SMILES:Fc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:InChI=1S/C16H14FNO3S/c17-14-5-8-16-13(10-14)2-1-9-18(16)22(20,21)15-6-3-12(11-19)4-7-15/h3-8,10-11H,1-2,9H2
定義日:2021-03-23
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
MEA
MEA
表記:N-METHYLPHENYLALANINE
組成式:C10 H13 N O2
SMILES:O=C(O)C(NC)Cc1ccccc1
InChi:InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1
定義日:2002-06-19
最終更新日:2024-09-27
識別子（ID）:N-methyl-L-phenylalanine
YJ9
YJ9
表記:(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
組成式:C26 H25 Cl F3 N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C(F)(F)F)CC4)C5
InChi:InChI=1S/C26H25ClF3N3O4S/c27-19-3-1-2-4-21(19)38(36,37)18-13-20(22(34)32-24(15-31)9-10-24)33(14-18)23(35)25(11-12-25)16-5-7-17(8-6-16)26(28,29)30/h1-8,15,18,20,31H,9-14H2,(H,32,34)/b31-15+/t18-,20+/m1/s1
定義日:2011-05-19
最終更新日:2024-09-27
識別子（ID）:(4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-({1-[4-(trifluoromethyl)phenyl]cyclopropyl}carbonyl)-L-prolinamide
XE0
XE0
表記:4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol
組成式:C13 H9 Cl2 F3 N2 O
SMILES:Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
InChi:InChI=1S/C13H9Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1,3,5-6H,2,4H2,(H,19,20,21)
定義日:2022-11-14
最終更新日:2024-09-27
公開日:2023-10-18
識別子（ID）:4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol
NLW
NLW
表記:L-leucinamide
組成式:C6 H14 N2 O
SMILES:CC(CC(C(N)=O)N)C
InChi:InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1
定義日:2016-03-22
最終更新日:2024-09-27
公開日:2016-08-03
識別子（ID）:L-leucinamide
VB7
VB7
表記:{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
組成式:C24 H26 N4 O6 S2
SMILES:c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O
InChi:InChI=1S/C24H26N4O6S2/c25-36(31,32)34-11-15-7-17(9-20(15)29)28-24-19(10-26-13-27-24)22(30)21-8-16(12-35-21)23-18-4-2-1-3-14(18)5-6-33-23/h1-4,8,10,12-13,15,17,20,23,29H,5-7,9,11H2,(H2,25,31,32)(H,26,27,28)/t15-,17-,20+,23+/m1/s1
定義日:2020-07-22
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
SWG
SWG
表記:2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
組成式:C16 H16 N4 O4
SMILES:N[CH](CO)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
InChi:InChI=1S/C16H16N4O4/c17-11(8-21)15-19-13(16(24)20(15)7-14(22)23)5-9-6-18-12-4-2-1-3-10(9)12/h1-6,11,18,21H,7-8,17H2,(H,22,23)/b13-5-/t11-/m0/s1
定義日:2011-03-25
最終更新日:2024-09-27
識別子（ID）:2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
XE2
XE2
表記:(6P)-6-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
組成式:C15 H10 O3
SMILES:Oc1ccc2cc(ccc2c1C=O)c1ccco1
InChi:InChI=1S/C15H10O3/c16-9-13-12-5-3-11(15-2-1-7-18-15)8-10(12)4-6-14(13)17/h1-9,17H
定義日:2023-06-06
最終更新日:2024-09-27
公開日:2023-12-06
識別子（ID）:(6P)-6-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
UVT
UVT
表記:4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
組成式:C12 H15 N O3 S
SMILES:C[CH]1CCCN1[S](=O)(=O)c2ccc(C=O)cc2
InChi:InChI=1S/C12H15NO3S/c1-10-3-2-8-13(10)17(15,16)12-6-4-11(9-14)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1
定義日:2021-03-23
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
O0U
O0U
表記:2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
組成式:C22 H16 Cl N3 O4
SMILES:CCc1ccc(cc1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N](=O)=O)cc3n2
InChi:InChI=1S/C22H16ClN3O4/c1-2-13-3-5-14(6-4-13)22-25-19-11-15(7-10-20(19)30-22)24-21(27)17-12-16(26(28)29)8-9-18(17)23/h3-12H,2H2,1H3,(H,24,27)
定義日:2022-08-25
最終更新日:2024-09-27
公開日:2022-11-09
識別子（ID）:2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
ROJ
ROJ
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R})-4-chloranyl-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
組成式:C15 H22 Cl N5 O12 P2
SMILES:C1(COC(C1O)COP(OP(O)(=O)OCC2C(C(C(O2)n3c4c(nc3)c(N)ncn4)O)O)(=O)O)Cl
InChi:InChI=1S/C15H22ClN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1
定義日:2020-02-18
最終更新日:2024-09-27
公開日:2020-06-03
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-chloro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
SWH
SWH
表記:{4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)BORATE(1-)
組成式:C24 H20 B F N O6 S
SMILES:O=C1S/C(C(=O)N1Cc2ccc(F)cc2)=Cc4ccc(OCc3ccc(cc3)[B-](O)(O)O)cc4
InChi:InChI=1S/C24H20BFNO6S/c26-20-9-3-17(4-10-20)14-27-23(28)22(34-24(27)29)13-16-5-11-21(12-6-16)33-15-18-1-7-19(8-2-18)25(30,31)32/h1-13,30-32H,14-15H2/q-1/b22-13-
別名:HA155 INHIBITOR
定義日:2010-09-14
最終更新日:2024-09-27
識別子（ID）:{4-[(4-{(Z)-[3-(4-fluorobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]phenyl}(trihydroxy)borate(1-)
VPV
VPV
表記:(2E,4R)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid
組成式:C13 H22 N2 O7
SMILES:C(=O)(O)C(N)CCCC/N=C(/C(O)=O)CC(CCC(=O)O)O
InChi:InChI=1S/C13H22N2O7/c14-9(12(19)20)3-1-2-6-15-10(13(21)22)7-8(16)4-5-11(17)18/h8-9,16H,1-7,14H2,(H,17,18)(H,19,20)(H,21,22)/b15-10+/t8-,9+/m1/s1
定義日:2020-09-02
最終更新日:2024-09-27
公開日:2021-09-22
識別子（ID）:(2E,4R)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid
NLY
NLY
表記:N-(4-aminobutyl)glycine
組成式:C6 H14 N2 O2
SMILES:O=C(O)CNCCCCN
InChi:InChI=1S/C6H14N2O2/c7-3-1-2-4-8-5-6(9)10/h8H,1-5,7H2,(H,9,10)
定義日:2012-10-18
最終更新日:2024-09-27
公開日:2013-10-09
識別子（ID）:N-(4-aminobutyl)glycine

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