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ZEV
ZEV
表記:(2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanyl)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
組成式:C20 H20 F2 N10 O9 P2 S2
SMILES:NC1=Nc2c(ncn2C2OC3COP([O-])(=S)OC4C(F)C(OC4COP([O-])(=S)OC2C3F)n2cnc3c(N)ncnc32)C(=O)N1
InChi:InChI=1S/C20H22F2N10O9P2S2/c21-8-6-1-36-42(34,44)40-12-7(39-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-37-43(35,45)41-13(8)19(38-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,44)(H,35,45)(H2,23,25,26)(H3,24,29,30,33)/p-2/t6-,7-,8-,9+,12-,13-,18-,19-,42-,43-/m1/s1
定義日:2021-04-15
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:(2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanylidene)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-bis(olate)
YTG
YTG
表記:N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
組成式:C26 H24 Cl N3 O3
SMILES:Clc1ccc(cc1)N(C)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[NH]c2ccc(O)cc21
InChi:InChI=1S/C26H24ClN3O3/c1-30(20-9-7-19(27)8-10-20)26(33)24(13-17-5-3-2-4-6-17)29-25(32)14-18-16-28-23-12-11-21(31)15-22(18)23/h2-12,15-16,24,28,31H,13-14H2,1H3,(H,29,32)/t24-/m0/s1
定義日:2021-03-31
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
0K8
0K8
表記:Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodipyridophenazine-12,17-dione
組成式:C50 H28 N8 O2 Ru
SMILES:[Ru++].O=C1c2ccccc2C(=O)c3c1ccc4nc5c6cccnc6c7ncccc7c5nc34.c8cnc9c(c8)ccc%10cccnc9%10.c%11cnc%12c(c%11)ccc%13cccnc%12%13
InChi:InChI=1S/C26H12N4O2.2C12H8N2.Ru/c31-25-13-5-1-2-6-14(13)26(32)19-15(25)9-10-18-24(19)30-23-17-8-4-12-28-21(17)20-16(22(23)29-18)7-3-11-27-20
別名:Ruthenium polypridyl complex
定義日:2021-06-07
最終更新日:2022-04-01
公開日:2022-04-06
J3U
J3U
表記:(6S,7R,9E)-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid
組成式:C16 H20 O4
SMILES:O[CH](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C
InChi:InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h2,7-8,14-15,17-18H,1,9-13H2,(H,19,20)/b8-7+/t14-,15+/m1/s1
定義日:2021-04-01
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:(6~{S},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid
J46
J46
表記:4-bromanyl-N-(4-bromophenyl)-3-[(phenylmethyl)sulfamoyl]benzamide
組成式:C20 H16 Br2 N2 O3 S
SMILES:Brc1ccc(NC(=O)c2ccc(Br)c(c2)[S](=O)(=O)NCc3ccccc3)cc1
InChi:InChI=1S/C20H16Br2N2O3S/c21-16-7-9-17(10-8-16)24-20(25)15-6-11-18(22)19(12-15)28(26,27)23-13-14-4-2-1-3-5-14/h1-12,23H,13H2,(H,24,25)
定義日:2021-04-05
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:4-bromanyl-~{N}-(4-bromophenyl)-3-[(phenylmethyl)sulfamoyl]benzamide
J4R
J4R
表記:1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-yl]ethanone
組成式:C23 H27 N7 O
SMILES:CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5cnn(C)c5
InChi:InChI=1S/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)
定義日:2021-04-06
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
J9O
J9O
表記:2-[(1S)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
組成式:C30 H31 Cl N4 O4
SMILES:CCOc1ccccc1N2C(=O)c3ccccc3N=C2[CH](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5
InChi:InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3/t21-/m0/s1
定義日:2021-04-30
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:2-[(1~{S})-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
7XB
7XB
表記:2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide
組成式:C21 H18 F5 N5 O4
SMILES:CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(Cc3cc(F)c(F)c(F)c3)C1=O
InChi:InChI=1S/C21H18F5N5O4/c1-10-5-12(35-18(25)26)3-4-15(10)28-19-29-20(33)31(9-16(32)27-2)21(34)30(19)8-11-6-13(22)17(24)14(23)7-11/h3-7,18H,8-9H2,1-2H3,(H,27,32)(H,28,29,33)
定義日:2021-11-01
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-~{N}-methyl-ethanamide
7YY
7YY
表記:6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
組成式:C22 H17 Cl F3 N9 O2
SMILES:Cn1cnc(CN2C(=O)N=C(Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(F)c(F)cc5F)C2=O)n1
InChi:InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
定義日:2021-11-04
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
83I
83I
表記:ethyl 4-chloranyl-3-oxidanylidene-butanoate
組成式:C6 H9 Cl O3
SMILES:CCOC(=O)CC(=O)CCl
InChi:InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
定義日:2021-11-19
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:ethyl 4-chloranyl-3-oxidanylidene-butanoate
L8C
L8C
表記:N-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide
組成式:C13 H19 N3 O2
SMILES:ONC(=O)c1ccc(cc1)CN1CCN(C)CC1
InChi:InChI=1S/C13H19N3O2/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(17)14-18/h2-5,18H,6-10H2,1H3,(H,14,17)
定義日:2022-02-28
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:N-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide
LS6
LS6
表記:(2E)-N-hydroxy-3-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide
組成式:C16 H22 N2 O2
SMILES:ONC(=O)/C=C/C1CCN(CCc2ccccc2)CC1
InChi:InChI=1S/C16H22N2O2/c19-16(17-20)7-6-15-9-12-18(13-10-15)11-8-14-4-2-1-3-5-14/h1-7,15,20H,8-13H2,(H,17,19)
定義日:2022-03-04
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:(2E)-N-hydroxy-3-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide
LSL
LSL
表記:N-hydroxy-4-({[(thiophen-3-yl)methyl]amino}methyl)benzamide
組成式:C13 H14 N2 O2 S
SMILES:ONC(=O)c1ccc(CNCc2ccsc2)cc1
InChi:InChI=1S/C13H14N2O2S/c16-13(15-17)12-3-1-10(2-4-12)7-14-8-11-5-6-18-9-11/h1-6,9,14,17H,7-8H2,(H,15,16)
定義日:2022-03-04
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:N-hydroxy-4-({[(thiophen-3-yl)methyl]amino}methyl)benzamide
LTO
LTO
表記:(2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide
組成式:C18 H23 N3 O2
SMILES:ONC(=O)/C=C/C1CCN(CCc2c[NH]c3ccccc23)CC1
InChi:InChI=1S/C18H23N3O2/c22-18(20-23)6-5-14-7-10-21(11-8-14)12-9-15-13-19-17-4-2-1-3-16(15)17/h1-6,13-14,19,23H,7-12H2,(H,20,22)/b6-5+
定義日:2022-03-04
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:(2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide
N03
N03
表記:1-[5-(5-azanyl-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone
組成式:C20 H18 N4 O
SMILES:CC(=O)c1c(C)[nH]c(c2[nH]c3ccc(N)cc3n2)c1c4ccccc4
InChi:InChI=1S/C20H18N4O/c1-11-17(12(2)25)18(13-6-4-3-5-7-13)19(22-11)20-23-15-9-8-14(21)10-16(15)24-20/h3-10,22H,21H2,1-2H3,(H,23,24)
定義日:2021-04-06
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:1-[5-(5-azanyl-1~{H}-benzimidazol-2-yl)-2-methyl-4-phenyl-1~{H}-pyrrol-3-yl]ethanone
8DE
8DE
表記:2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide
組成式:C23 H19 N3 O3 S2
SMILES:O=C(Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2)C(c3ccccc3)c4ccccc4
InChi:InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
定義日:2021-12-08
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide
BQ6
BQ6
表記:4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
組成式:C21 H23 F N4 O4 S
SMILES:N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1Cc2cc(C)c(F)cc2OC1
InChi:InChI=1S/C21H23FN4O4S/c1-12-4-14-5-15(8-30-18(14)7-17(12)22)25-31(28,29)19-6-16(13(2)24-19)20(27)26-10-21(3,9-23)11-26/h4,6-7,15,24-25H,5,8,10-11H2,1-3H3/t15-/m0/s1
定義日:2021-11-18
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
6EI
6EI
表記:(4-methylphenyl) hydrogen sulfate
組成式:C7 H8 O4 S
SMILES:Cc1ccc(O[S](O)(=O)=O)cc1
InChi:InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
別名:p-Cresol sulfate
定義日:2021-07-26
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:(4-methylphenyl) hydrogen sulfate
909
909
表記:N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide
組成式:C27 H30 N6 O2
SMILES:CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5
InChi:InChI=1S/C27H30N6O2/c1-16-24(17(2)34)25(19-5-7-20(8-6-19)29-18(3)35)26(28-16)27-30-22-10-9-21(15-23(22)31-27)33-13-11-32(4)12-14-33/h5-10,15,28H,11-14H2,1-4H3,(H,29,35)(H,30,31)
定義日:2021-04-06
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:~{N}-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]phenyl]ethanamide
966
966
表記:[(1S,2R,3R,4R,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
組成式:C35 H49 N O9
SMILES:CCN1C[C]2(CC[CH](OC)[C]34[CH]5C[C]6(O)[CH](C[C](OC(C)=O)([CH]([CH](OC)[CH]23)[CH]14)[CH]5[CH]6C(=O)c7ccc(OC)cc7)OC)COC
InChi:InChI=1S/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26-,27+,29-,30-,31-,32+,33+,34-,35+/m1/s1
別名:Bulleyaconitine A
定義日:2022-01-06
最終更新日:2022-04-01
公開日:2022-04-06
C97
C97
表記:N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
組成式:C15 H19 N3 O4 S
SMILES:NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN)cc1
InChi:InChI=1S/C15H19N3O4S/c16-10-15(19)18(11-13-2-1-9-22-13)8-7-12-3-5-14(6-4-12)23(17,20)21/h1-6,9H,7-8,10-11,16H2,(H2,17,20,21)
定義日:2021-11-19
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
C9W
C9W
表記:4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
組成式:C21 H23 F N4 O5 S
SMILES:N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1COc2cc(F)c(C)cc2C1O
InChi:InChI=1S/C21H23FN4O5S/c1-11-4-14-17(6-15(11)22)31-7-16(19(14)27)25-32(29,30)18-5-13(12(2)24-18)20(28)26-9-21(3,8-23)10-26/h4-6,16,19,24-25,27H,7,9-10H2,1-3H3/t16-,19+/m1/s1
定義日:2021-11-19
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
BW3
BW3
表記:(2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
組成式:C8 H16 O6
SMILES:CCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1
別名:Ethyl alpha-D-glucopyranoside
定義日:2022-03-29
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:(2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
4R7
4R7
表記:methyl 6-[4-[[N-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
組成式:C29 H36 N10 O7
SMILES:COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
InChi:InChI=1S/C29H36N10O7/c1-45-27(43)16-10-15-4-5-17(12-18(15)19(40)11-16)38-29(44)34-8-3-2-7-32-28(31)33-9-6-20-22(41)23(42)26(46-20)39-14-37-21-24(30)35-13-36-25(21)39/h4-5,10-14,20,22-23,26,40-42H,2-3,6-9H2,1H3,(H2,30,35,36)(H3,31,32,33)(H2,34,38,44)/t20-,22-,23-,26-/m1/s1
定義日:2021-07-07
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:methyl 6-[4-[[~{N}-[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
5IK
5IK
表記:4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one
組成式:C26 H25 N O4
SMILES:CN(Cc1ccccc1)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2
InChi:InChI=1S/C26H25NO4/c1-27(15-19-5-3-2-4-6-19)16-20-7-9-21(10-8-20)18-30-23-11-12-24-22(17-28)13-26(29)31-25(24)14-23/h2-14,28H,15-18H2,1H3
定義日:2021-07-12
最終更新日:2022-04-01
公開日:2022-04-06
識別子（ID）:4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one

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