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LUU
LUU
表記:1~{H}-indol-5-ylmethanamine
組成式:C9 H10 N2
SMILES:NCc1ccc2[nH]ccc2c1
InChi:InChI=1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2
定義日:2022-07-13
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:1~{H}-indol-5-ylmethanamine
LWE
LWE
表記:(+)-menthone
組成式:C10 H18 O
SMILES:CC(C)[CH]1CC[CH](C)CC1=O
InChi:InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
定義日:2022-07-14
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:(2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexan-1-one
LZO
LZO
表記:5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid
組成式:C15 H16 O3 S
SMILES:OC(=O)CCCCc1sc(cc1)c2cccc(O)c2
InChi:InChI=1S/C15H16O3S/c16-12-5-3-4-11(10-12)14-9-8-13(19-14)6-1-2-7-15(17)18/h3-5,8-10,16H,1-2,6-7H2,(H,17,18)
定義日:2022-07-18
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:5-[5-(3-hydroxyphenyl)thiophen-2-yl]pentanoic acid
IKD
IKD
表記:2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
組成式:C19 H21 N7
SMILES:CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N)cc3)n2
InChi:InChI=1S/C19H21N7/c1-19(2,3)15-12-17(26-25-15)23-16-9-11-21-18(24-16)22-14-6-4-13(5-7-14)8-10-20/h4-7,9,11-12H,8H2,1-3H3,(H3,21,22,23,24,25,26)
定義日:2023-08-01
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
OYO
OYO
表記:(3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
組成式:C8 H14 O5
SMILES:CC1(C)O[CH]2O[CH](CO)[CH](O)[CH]2O1
InChi:InChI=1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1
定義日:2023-02-24
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:(3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
UES
UES
表記:~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine
組成式:C24 H26 N6
SMILES:CN1CCC(CC1)c2ccc(Nc3ncc4ccc(cc4n3)c5cnn(C)c5)cc2
InChi:InChI=1S/C24H26N6/c1-29-11-9-18(10-12-29)17-5-7-22(8-6-17)27-24-25-14-20-4-3-19(13-23(20)28-24)21-15-26-30(2)16-21/h3-8,13-16,18H,9-12H2,1-2H3,(H,25,27,28)
定義日:2023-02-02
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine
UJS
UJS
表記:(4-hydroxy-1,3-phenylene)bis[(2H-isoindol-2-yl)methanone]
組成式:C24 H16 N2 O3
SMILES:c3(c(ccc(C(=O)n1cc2c(c1)cccc2)c3)O)C(=O)n4cc5c(c4)cccc5
InChi:InChI=1S/C24H16N2O3/c27-22-10-9-16(23(28)25-12-17-5-1-2-6-18(17)13-25)11-21(22)24(29)26-14-19-7-3-4-8-20(19)15-26/h1-15,27H
定義日:2020-05-18
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:(4-hydroxy-1,3-phenylene)bis[(2H-isoindol-2-yl)methanone]
UJV
UJV
表記:[5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-methoxy-2H-isoindol-2-yl)methanone
組成式:C25 H17 F N2 O4
SMILES:c1c5c(cn1C(c4ccc(O)c(C(=O)n2cc3c(c2)cc(cc3)OC)c4)=O)c(F)ccc5
InChi:InChI=1S/C25H17FN2O4/c1-32-19-7-5-16-11-27(13-18(16)9-19)25(31)20-10-15(6-8-23(20)29)24(30)28-12-17-3-2-4-22(26)21(17)14-28/h2-14,29H,1H3
定義日:2020-05-18
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:[5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-methoxy-2H-isoindol-2-yl)methanone
UJY
UJY
表記:[2-hydroxy-5-(2H-isoindole-2-carbonyl)phenyl]{5-[3-(triphenyl-lambda~5~-phosphanyl)propoxy]-2H-isoindol-2-yl}methanone
組成式:C45 H37 N2 O4 P
SMILES:c1(cc(ccc1O)C(n3cc2c(cccc2)c3)=O)C(=O)n4cc5c(c4)cc(cc5)OCCCP(c6ccccc6)(c7ccccc7)c8ccccc8
InChi:InChI=1S/C45H37N2O4P/c48-43-24-22-33(44(49)46-29-34-13-10-11-14-35(34)30-46)28-42(43)45(50)47-31-36-21-23-38(27-37(36)32-47)51-25-12-26-52(39-15-4-1-5-16-39,40-17-6-2-7-18-40)41-19-8-3-9-20-41/h1-11,13-24,27-32,48,52H,12,25-26H2
定義日:2020-05-18
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:[2-hydroxy-5-(2H-isoindole-2-carbonyl)phenyl]{5-[3-(triphenyl-lambda~5~-phosphanyl)propoxy]-2H-isoindol-2-yl}methanone
USF
USF
表記:2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one
組成式:C27 H29 F N8 O2
SMILES:CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cnc6OCCNc6c5C)nn2CC1=O
InChi:InChI=1S/C27H29FN8O2/c1-14(2)35-6-4-17-10-22(34-36(17)13-23(35)37)33-21-9-16-8-18(24(28)25(29)20(16)12-31-21)19-11-32-27-26(15(19)3)30-5-7-38-27/h8-12,14,30H,4-7,13,29H2,1-3H3,(H,31,33,34)
別名:2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one
定義日:2023-02-10
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one
UWO
UWO
表記:methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate
組成式:C24 H21 F3 N2 O4
SMILES:COC(=O)c1ccc2N([CH](c3ccc(cc3)C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O
InChi:InChI=1S/C24H21F3N2O4/c1-13(30)29-19-11-8-15(23(32)33-2)12-18(19)28-17-4-3-5-20(31)21(17)22(29)14-6-9-16(10-7-14)24(25,26)27/h6-12,22,28H,3-5H2,1-2H3/t22-/m1/s1
定義日:2023-06-23
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate
YOZ
YOZ
表記:(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
組成式:C12 H22 N4 O3
SMILES:OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1
InChi:InChI=1S/C12H22N4O3/c13-12(19)4-1-10(16(7-12)8-17)11(18)15-9-2-5-14-6-3-9/h8-10,14,19H,1-7,13H2,(H,15,18)/t10-,12+/m0/s1
別名:Relebactam, the acylated, desulfated, imine-hydrolysis intermediate
定義日:2023-02-15
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
ZTL
ZTL
表記:(1R,2s,3S,5s,7s)-N-[(1r,4r)-4-(aminomethyl)cyclohexyl]-5-phenyladamantane-2-carboxamide
組成式:C24 H34 N2 O
SMILES:O=C(NC1CCC(CC1)CN)C1C2CC3CC1CC(C3)(C2)c1ccccc1
InChi:InChI=1S/C24H34N2O/c25-15-16-6-8-21(9-7-16)26-23(27)22-18-10-17-11-19(22)14-24(12-17,13-18)20-4-2-1-3-5-20/h1-5,16-19,21-22H,6-15,25H2,(H,26,27)/t16-,17-,18-,19+,21-,22-,24-
定義日:2023-07-04
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:(1R,2s,3S,5s,7s)-N-[(1r,4r)-4-(aminomethyl)cyclohexyl]-5-phenyladamantane-2-carboxamide
ZHF
ZHF
表記:N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[(1H-imidazol-1-yl)methyl]benzamide
組成式:C23 H26 N4 O2 S
SMILES:CCCC(NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N1CCc2sccc2C1
InChi:InChI=1S/C23H26N4O2S/c1-2-4-20(23(29)27-10-7-21-19(15-27)8-12-30-21)25-22(28)18-6-3-5-17(13-18)14-26-11-9-24-16-26/h3,5-6,8-9,11-13,16,20H,2,4,7,10,14-15H2,1H3,(H,25,28)/t20-/m0/s1
定義日:2023-06-23
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[(1H-imidazol-1-yl)methyl]benzamide
YXW
YXW
表記:3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
組成式:C21 H23 F2 N O4
SMILES:OC1(CNC(=O)c2ccc(O)c(F)c2)CCC(CC1)COc1ccccc1F
InChi:InChI=1S/C21H23F2NO4/c22-16-3-1-2-4-19(16)28-12-14-7-9-21(27,10-8-14)13-24-20(26)15-5-6-18(25)17(23)11-15/h1-6,11,14,25,27H,7-10,12-13H2,(H,24,26)/t14-,21-
定義日:2023-03-03
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
YYC
YYC
表記:4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
組成式:C22 H21 N O6 S2
SMILES:Cc1c(cc(C)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChi:InChI=1S/C22H21NO6S2/c1-14-4-10-19(11-5-14)30(26,27)20-12-15(2)13-21(16(20)3)31(28,29)23-18-8-6-17(7-9-18)22(24)25/h4-13,23H,1-3H3,(H,24,25)
定義日:2023-03-03
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
ZQB
ZQB
表記:Pomotrelvir bound form
組成式:C23 H28 Cl N5 O3
SMILES:Clc1cccc2cc([NH]c21)C(=O)NC(CC1CC1)C(=O)NC(CC1CCCNC1=O)C=N
InChi:InChI=1S/C23H28ClN5O3/c24-17-5-1-3-14-11-19(28-20(14)17)23(32)29-18(9-13-6-7-13)22(31)27-16(12-25)10-15-4-2-8-26-21(15)30/h1,3,5,11-13,15-16,18,25,28H,2,4,6-10H2,(H,26,30)(H,27,31)(H,29,32)/b25-12-/t15-,16-,18-/m0/s1
定義日:2023-06-30
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:7-chloro-N-[(2S)-3-cyclopropyl-1-({(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
ZQH
ZQH
表記:[(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone
組成式:C32 H40 N2 O
SMILES:CC1(C)CN(CCC1N)C(=O)C12CC3CC(CC(C1)C/3=CCc1ccccc1)(C2)c1ccccc1
InChi:InChI=1S/C32H40N2O/c1-30(2)22-34(16-15-28(30)33)29(35)32-19-24-17-31(21-32,26-11-7-4-8-12-26)18-25(20-32)27(24)14-13-23-9-5-3-6-10-23/h3-12,14,24-25,28H,13,15-22,33H2,1-2H3/b27-14-/t24-,25+,28+,31+,32-/m0/s1
定義日:2023-07-01
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:[(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone
ZR5
ZR5
表記:N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide
組成式:C21 H19 N3 O4 S2
SMILES:COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
InChi:InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
定義日:2023-03-22
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide
VYW
VYW
表記:~{N}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylmethyl)pyridazine-3-carboxamide
組成式:C22 H20 N4 O3
SMILES:O=C(NC1CC1)c2cccc(NC(=O)C3=NN(Cc4ccccc4)C(=O)C=C3)c2
InChi:InChI=1S/C22H20N4O3/c27-20-12-11-19(25-26(20)14-15-5-2-1-3-6-15)22(29)24-18-8-4-7-16(13-18)21(28)23-17-9-10-17/h1-8,11-13,17H,9-10,14H2,(H,23,28)(H,24,29)
定義日:2023-04-14
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:~{N}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylmethyl)pyridazine-3-carboxamide
L6N
L6N
表記:(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(methoxymethyl)oxane-2,3,4,5-tetrol
組成式:C7 H14 O6
SMILES:COC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H14O6/c1-12-2-3-4(8)5(9)6(10)7(11)13-3/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
定義日:2022-11-14
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(methoxymethyl)oxane-2,3,4,5-tetrol
WUC
WUC
表記:(15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
組成式:C39 H41 Cl F N5 O5 S
SMILES:O=C(O)c1n(C)c2c3ccc(Cl)c2c2c(CSCc4nn(C)c(CCc5cc6cc(F)ccc6c(OCCCc31)c5)c4)c(COCCOC)nn2C
InChi:InChI=1S/C39H41ClFN5O5S/c1-44-36-30-11-12-32(40)35(36)37-31(33(43-46(37)3)20-50-15-14-49-4)22-52-21-26-19-27(45(2)42-26)9-7-23-16-24-18-25(41)8-10-28(24)34(17-23)51-13-5-6-29(30)38(44)39(47)48/h8,10-12,16-19H,5-7,9,13-15,20-22H2,1-4H3,(H,47,48)
定義日:2023-05-18
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:(15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid (non-preferred name)
F5W
F5W
表記:2-propyl-2-azoniatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-8-amine
組成式:C14 H21 N2
SMILES:CCC[n+]1c2CCCc2c(N)c3CCCc13
InChi:InChI=1S/C14H20N2/c1-2-9-16-12-7-3-5-10(12)14(15)11-6-4-8-13(11)16/h15H,2-9H2,1H3/p+1
別名:2-Propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine
定義日:2023-06-28
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:2-propyl-2-azoniatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-8-amine
Y0E
Y0E
表記:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
組成式: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
定義日:2022-12-19
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
Y0I
Y0I
表記:(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
組成式: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
定義日:2022-12-19
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:(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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件を2024-08-28に公開中

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