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B5G
B5G
表記:(2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
組成式:C26 H26 N6 O2 S
SMILES:C1Cc5c(CN1C)sc(NC(c2cccc(c2)C4CCCN4C(Nc3cc(C#N)ccc3)=O)=O)n5
InChi:InChI=1S/C26H26N6O2S/c1-31-12-10-21-23(16-31)35-25(29-21)30-24(33)19-7-3-6-18(14-19)22-9-4-11-32(22)26(34)28-20-8-2-5-17(13-20)15-27/h2-3,5-8,13-14,22H,4,9-12,16H2,1H3,(H,28,34)(H,29,30,33)/t22-/m1/s1
定義日:2017-08-01
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
CF6
CF6
表記:N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
組成式:C48 H54 Cl2 N10 O2 S2
SMILES:Clc1ccc(cc1)C=2c8c(n7c(C(N=2)CC(=O)NCCCCCCCCCCNC(=O)CC3N=C(c5c(n4c3nnc4C)sc(c5C)C)c6ccc(cc6)Cl)nnc7C)sc(c8C)C
InChi:InChI=1S/C48H54Cl2N10O2S2/c1-27-29(3)63-47-41(27)43(33-15-19-35(49)20-16-33)53-37(45-57-55-31(5)59(45)47)25-39(61)51-23-13-11-9-7-8-10-12-14-24-52-40(62)26-38-46-58-56-32(6)60(46)48-42(28(2)30(4)64-48)44(54-38)34-17-21-36(50)22-18-34/h15-22,37-38H,7-14,23-26H2,1-6H3,(H,51,61)(H,52,62)/t37-,38-/m0/s1
定義日:2018-05-25
最終更新日:2018-07-20
公開日:2018-07-25
識別子（ID）:N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
H1V
H1V
表記:N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
組成式:C44 H46 Cl2 N10 O4 S2
SMILES:c7(c(c6C(c1ccc(cc1)Cl)=NC(CC(=O)NCCOCCOCCNC(CC2c5nnc(C)n5c4c(C(=N2)c3ccc(cc3)Cl)c(c(s4)C)C)=O)c8n(c6s7)c(nn8)C)C)C
InChi:InChI=1S/C44H46Cl2N10O4S2/c1-23-25(3)61-43-37(23)39(29-7-11-31(45)12-8-29)49-33(41-53-51-27(5)55(41)43)21-35(57)47-15-17-59-19-20-60-18-16-48-36(58)22-34-42-54-52-28(6)56(42)44-38(24(2)26(4)62-44)40(50-34)30-9-13-32(46)14-10-30/h7-14,33-34H,15-22H2,1-6H3,(H,47,57)(H,48,58)/t33-,34-/m0/s1
定義日:2018-06-10
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
A5X
A5X
表記:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]ethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
組成式:C14 H24 N4 O10 P3 S
SMILES:OP(=O)(O)OP(OCCc1c([n+](c(s1)C(P(O)=O)(C)O)Cc2cnc(nc2N)C)C)(O)=O
InChi:InChI=1S/C14H23N4O10P3S/c1-8-11(4-5-27-31(25,26)28-30(22,23)24)32-13(14(3,19)29(20)21)18(8)7-10-6-16-9(2)17-12(10)15/h6,19,29H,4-5,7H2,1-3H3,(H5-,15,16,17,20,21,22,23,24,25,26)/p+1/t14-/m0/s1
定義日:2018-02-19
最終更新日:2018-07-06
公開日:2018-07-11
識別子（ID）:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]ethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
8ML
8ML
表記:2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2S,3S,4R,5R)-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
組成式:C18 H33 N4 O16 P3 S
SMILES:Cc1ncc(CN2[CH](S[CH](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)[C](O)(CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c(N)n1
InChi:InChI=1S/C18H33N4O16P3S/c1-9-13(3-4-36-41(34,35)38-40(31,32)33)42-17(22(9)6-11-5-20-10(2)21-16(11)19)18(27,8-23)15(26)14(25)12(24)7-37-39(28,29)30/h5,12-15,17,23-27H,1,3-4,6-8H2,2H3,(H,34,35)(H2,19,20,21)(H2,28,29,30)(H2,31,32,33)/t12-,13-,14-,15+,17?,18+/m1/s1
定義日:2017-08-04
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2~{S},3~{S},4~{R},5~{R})-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
C3H
C3H
表記:2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid
組成式:C12 H24 N2 O4 S
SMILES:CCC[C](C)(CCO)SC[CH](N)C(=O)NCC(O)=O
InChi:InChI=1S/C12H24N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h9,15H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)/t9-,12-/m0/s1
定義日:2017-11-09
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid
RN6
RN6
表記:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide
組成式:C42 H45 Cl N8 O7 S
SMILES:n1c(C)n5c(n1)C(CC(NCCCCCCCCNC(=O)COc3cccc4C(=O)N(C2C(=O)NC(CC2)=O)C(c34)=O)=O)N=C(c6c5sc(C)c6C)c7ccc(cc7)Cl
InChi:InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30-/m0/s1
定義日:2017-11-22
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide
GR5
GR5
表記:(2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
組成式:C34 H42 F2 N4 O7 S2
SMILES:s1c(nc6c1cc(S(=O)(N(CC(O)C(NC(OC2CC4C3C2CCOC3OC4)=O)Cc5cc(cc(c5)F)F)CC(C)C)=O)cc6)NC7CC7
InChi:InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27-,28+,29-,31+,32+/m0/s1
定義日:2018-02-09
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:(2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
GR8
GR8
表記:(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
組成式:C34 H42 F2 N4 O7 S2
SMILES:s1c3c(nc1NC2CC2)ccc(c3)S(=O)(=O)N(CC(C(Cc4cc(F)cc(c4)F)NC(=O)OC5CC7C6C5CCOC6OC7)O)CC(C)C
InChi:InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1
定義日:2018-02-09
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
F8V
F8V
表記:(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
組成式:C35 H35 F N8 O2 S
SMILES:O=C(N1CCN(CC1)c2ccc(cc2)c3ncccn3)CN4CC(CC4)(SC)C(=O)Nc7cc6c(c5ccc(cc5)F)nnc6cc7
InChi:InChI=1S/C35H35FN8O2S/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/t35-/m0/s1
定義日:2018-03-16
最終更新日:2018-05-18
公開日:2018-05-23
識別子（ID）:(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
80F
80F
表記:(2R)-3-[[(4S)-3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4H-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid
組成式:C24 H34 N8 O16 P2 S
SMILES:N[CH](CS[CH]1C=CN(C=C1C(N)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(O)=O
InChi:InChI=1S/C24H34N8O16P2S/c25-10(24(38)39)6-51-13-1-2-31(3-9(13)20(27)37)22-17(35)15(33)11(46-22)4-44-49(40,41)48-50(42,43)45-5-12-16(34)18(36)23(47-12)32-8-30-14-19(26)28-7-29-21(14)32/h1-3,7-8,10-13,15-18,22-23,33-36H,4-6,25H2,(H2,27,37)(H,38,39)(H,40,41)(H,42,43)(H2,26,28,29)/t10-,11+,12+,13-,15+,16+,17+,18+,22+,23+/m0/s1
定義日:2017-03-07
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(2~{R})-3-[[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid
AJQ
AJQ
表記:[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid
組成式:C21 H30 N10 O15 P3 S3
SMILES:C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P](S)(=O)O[P](O)(=O)SC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16
InChi:InChI=1S/C21H29N10O15P3S3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(44-19)3-52-48(40,41)46-49(42,50)45-47(38,39)51-2-6-10(32)12(34)18(43-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,50)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-,49-/m1/s1
定義日:2017-08-21
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid
8FL
8FL
表記:2-[(2R)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
組成式:C12 H20 N4 O8 P2 S
SMILES:Cc1ncc(CN2[CH](O)SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
InChi:InChI=1S/C12H20N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5,12,17H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/t12-/m1/s1
定義日:2017-06-27
最終更新日:2018-04-20
公開日:2018-04-25
識別子（ID）:2-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2~{H}-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
9XK
9XK
表記:~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide
組成式:C22 H18 N4 O2 S3
SMILES:Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c5ccccc5)sc2c1
InChi:InChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)
定義日:2017-07-26
最終更新日:2018-04-20
公開日:2018-04-25
識別子（ID）:~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide
SMT
SMT
表記:2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE
組成式:C13 H21 N2 O9 P S
SMILES:P(=O)(O)(O)OCC1OC(C(C1O)OCCSC)N2C(=O)NC(=O)C(C)=C2
InChi:InChI=1S/C13H21N2O9PS/c1-7-5-15(13(18)14-11(7)17)12-10(22-3-4-26-2)9(16)8(24-12)6-23-25(19,20)21/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
定義日:2002-09-10
最終更新日:2018-03-14
識別子（ID）:5-methyl-2'-O-[2-(methylsulfanyl)ethyl]uridine 5'-(dihydrogen phosphate)
BU7
BU7
表記:(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
組成式:C14 H15 N O2 S2
SMILES:CCCCN2C(=O)/C(=Cc1ccc(cc1)O)SC2=S
InChi:InChI=1S/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-4-6-11(16)7-5-10/h4-7,9,16H,2-3,8H2,1H3/b12-9+
定義日:2017-08-25
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
EYP
EYP
表記:3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
組成式:C14 H12 N2 O4 S2
SMILES:OC(CCc3sc2c(cc1c(sc(CCC(O)=O)n1)c2)n3)=O
InChi:InChI=1S/C14H12N2O4S2/c17-13(18)3-1-11-15-7-5-8-10(6-9(7)21-11)22-12(16-8)2-4-14(19)20/h5-6H,1-4H2,(H,17,18)(H,19,20)
定義日:2018-02-12
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
C3V
C3V
表記:5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one
組成式:C22 H20 F2 N4 O S
SMILES:c1(cn(C)nc1)c2cc3CCCN(c3cc2C(F)F)c4cc5c(cc4)SC(N5C)=O
InChi:InChI=1S/C22H20F2N4OS/c1-26-12-14(11-25-26)16-8-13-4-3-7-28(18(13)10-17(16)21(23)24)15-5-6-20-19(9-15)27(2)22(29)30-20/h5-6,8-12,21H,3-4,7H2,1-2H3
定義日:2017-09-11
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one
DKM
DKM
表記:5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid
組成式:C20 H21 F N4 O4 S
SMILES:N5(c1c4c2N3C(=C(C(=O)c2cc1F)C(=O)O)SC=C3CN4C)CC(O)C(C5)N(C)C
InChi:InChI=1S/C20H21FN4O4S/c1-22(2)12-6-24(7-13(12)26)16-11(21)4-10-15-17(16)23(3)5-9-8-30-19(25(9)15)14(18(10)27)20(28)29/h4,8,12-13,26H,5-7H2,1-3H3,(H,28,29)/t12-,13-/m0/s1
定義日:2017-10-30
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid
9VZ
9VZ
表記:ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
組成式:C11 H15 N O2 S
SMILES:CCOC(=O)[CH]1CCc2nc(C)sc2C1
InChi:InChI=1S/C11H15NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h8H,3-6H2,1-2H3/t8-/m1/s1
定義日:2017-07-19
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
SFL
SFL
表記:Scandium Tetrafluoride
組成式:F4 Sc
SMILES:F[Sc-](F)(F)F
InChi:InChI=1S/4FH.Sc/h4*1H
定義日:2013-01-03
最終更新日:2018-02-05
公開日:2014-01-15
識別子（ID）:tetrafluoroscandate(1-)
XGH
XGH
表記:2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
組成式:C23 H23 F7 N2 O5 S2
SMILES:FC(F)(F)C(c1ccc2c(c1)SC(CN2S(=O)(=O)c3ccc(cc3)F)CC(NCC(C)(C)O)=O)(O)C(F)(F)F
InChi:InChI=1S/C23H23F7N2O5S2/c1-20(2,34)12-31-19(33)10-15-11-32(39(36,37)16-6-4-14(24)5-7-16)17-8-3-13(9-18(17)38-15)21(35,22(25,26)27)23(28,29)30/h3-9,15,34-35H,10-12H2,1-2H3,(H,31,33)/t15-/m0/s1
定義日:2017-11-17
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
7YU
7YU
表記:(+)-Yatakemycin
組成式:C35 H29 N5 O8 S
SMILES:COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH]4C[C]45C3=CC(=O)c6[nH]c(cc56)C(=O)N7CCc8c9cc([nH]c9c(OC)c(O)c78)C(=O)SC
InChi:InChI=1S/C35H29N5O8S/c1-47-25-10-19-14(7-23(25)41)6-20(36-19)33(45)40-13-15-12-35(15)18-9-21(37-28(18)24(42)11-26(35)40)32(44)39-5-4-16-17-8-22(34(46)49-3)38-27(17)31(48-2)30(43)29(16)39/h6-11,15,36-38,41,43H,4-5,12-13H2,1-3H3/t15-,35-/m1/s1
定義日:2017-02-21
最終更新日:2017-12-01
公開日:2017-12-06
8AY
8AY
表記:3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
組成式:C13 H16 N2 O2 S
SMILES:C(C)(C)c2cc1c(nc(s1)CC(N)C(=O)O)cc2
InChi:InChI=1S/C13H16N2O2S/c1-7(2)8-3-4-10-11(5-8)18-12(15-10)6-9(14)13(16)17/h3-5,7,9H,6,14H2,1-2H3,(H,16,17)/t9-/m0/s1
定義日:2017-01-17
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
A65
A65
表記:[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol
組成式:C6 H9 N O S3
SMILES:CSc1snc(SC)c1CO
InChi:InChI=1S/C6H9NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h8H,3H2,1-2H3
定義日:2017-08-16
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol

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