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W95
W95
表記:(1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid
組成式:C15 H24 O4
SMILES:O=C(OC1CC(C)CCC1C(C)C)C1CC1C(=O)O
InChi:InChI=1S/C15H24O4/c1-8(2)10-5-4-9(3)6-13(10)19-15(18)12-7-11(12)14(16)17/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11+,12+,13-/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid
W9B
W9B
表記:(2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
組成式:C17 H23 F3 O4
SMILES:OC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)(C(=O)O)C(F)(F)F
InChi:InChI=1S/C17H23F3O4/c1-14(2,3)9-7-10(15(4,5)6)12(21)11(8-9)16(24,13(22)23)17(18,19)20/h7-8,21,24H,1-6H3,(H,22,23)/t16-/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
UKN
UKN
表記:(4-chlorophenyl)methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
組成式:C12 H8 Cl F N2 O4
SMILES:O=C1NC(C(=O)OCc2ccc(Cl)cc2)=C(F)C(=O)N1
InChi:InChI=1S/C12H8ClFN2O4/c13-7-3-1-6(2-4-7)5-20-11(18)9-8(14)10(17)16-12(19)15-9/h1-4H,5H2,(H2,15,16,17,19)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(4-chlorophenyl)methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
W9F
W9F
表記:5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
組成式:C11 H8 Cl2 N2 O2 S
SMILES:CC1(C(=O)NC(=S)NC1=O)c1ccc(Cl)c(Cl)c1
InChi:InChI=1S/C11H8Cl2N2O2S/c1-11(5-2-3-6(12)7(13)4-5)8(16)14-10(18)15-9(11)17/h2-4H,1H3,(H2,14,15,16,17,18)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
W9K
W9K
表記:(5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione
組成式:C13 H11 N O3 S2
SMILES:Oc1ccc(cc1)C1=CC2(CCS1)SC(=O)NC2=O
InChi:InChI=1S/C13H11NO3S2/c15-9-3-1-8(2-4-9)10-7-13(5-6-18-10)11(16)14-12(17)19-13/h1-4,7,15H,5-6H2,(H,14,16,17)/t13-/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione
KCV
KCV
表記:5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
組成式:C12 H12 Cl N3 O S
SMILES:Sc1nnc(COc2ccc(Cl)cc2)n1CC=C
InChi:InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
W9Q
W9Q
表記:(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid
組成式:C16 H16 Cl N O3
SMILES:O=C(O)C1C2CC(C1C)C1ON=C(C21)c1ccc(Cl)cc1
InChi:InChI=1S/C16H16ClNO3/c1-7-10-6-11(12(7)16(19)20)13-14(18-21-15(10)13)8-2-4-9(17)5-3-8/h2-5,7,10-13,15H,6H2,1H3,(H,19,20)/t7-,10+,11-,12+,13+,15+/m0/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid
Y6L
Y6L
表記:4-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide
組成式:C26 H27 F N4 O4
SMILES:O=C(NNC(=O)c1ccc(OC2CC2)c(OC)c1)c1cc(cc(n1)c1ccc(F)cc1)C(C)(C)N
InChi:InChI=1S/C26H27FN4O4/c1-26(2,28)17-13-20(15-4-7-18(27)8-5-15)29-21(14-17)25(33)31-30-24(32)16-6-11-22(23(12-16)34-3)35-19-9-10-19/h4-8,11-14,19H,9-10,28H2,1-3H3,(H,30,32)(H,31,33)
定義日:2023-01-06
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide
W9W
W9W
表記:2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
組成式:C17 H19 N O3 S
SMILES:O=C(O)C=1CCCC=1C(=O)NC1=SCCC1c1ccccc1
InChi:InChI=1S/C17H19NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,12,22H,4,7-10H2,(H,18,19)(H,20,21)/t12-/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
WA4
WA4
表記:5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
組成式:C11 H5 F6 N O S2
SMILES:FC(F)(F)Sc1cc(SC(F)(F)F)c2cccnc2c1O
InChi:InChI=1S/C11H5F6NOS2/c12-10(13,14)20-6-4-7(21-11(15,16)17)9(19)8-5(6)2-1-3-18-8/h1-4,19H
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
WA9
WA9
表記:(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid
組成式:C23 H20 Cl2 O5
SMILES:Clc1ccccc1COc1cccc(C(OC)C(=O)O)c1OCc1ccccc1Cl
InChi:InChI=1S/C23H20Cl2O5/c1-28-22(23(26)27)17-9-6-12-20(29-13-15-7-2-4-10-18(15)24)21(17)30-14-16-8-3-5-11-19(16)25/h2-12,22H,13-14H2,1H3,(H,26,27)/t22-/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid
U6O
U6O
表記:2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
組成式:C18 H19 N3 O4 S
SMILES:O=C(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCC=1C(=O)O
InChi:InChI=1S/C18H19N3O4S/c1-8-9(2)26-17(13(8)16-19-14(21-25-16)10-6-7-10)20-15(22)11-4-3-5-12(11)18(23)24/h10H,3-7H2,1-2H3,(H,20,22)(H,23,24)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
S4I
S4I
表記:(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-2,4-dione
組成式:C11 H10 Cl N O3
SMILES:Clc1ccc(CN2CC(=O)C(O)C2=O)cc1
InChi:InChI=1S/C11H10ClNO3/c12-8-3-1-7(2-4-8)5-13-6-9(14)10(15)11(13)16/h1-4,10,15H,5-6H2/t10-/m0/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-2,4-dione
O1L
O1L
表記:1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one
組成式:C21 H17 Cl2 N O2
SMILES:Clc1ccc(CN2C=CC(O)=C(C/C=C/c3ccccc3)C2=O)c(Cl)c1
InChi:InChI=1S/C21H17Cl2NO2/c22-17-10-9-16(19(23)13-17)14-24-12-11-20(25)18(21(24)26)8-4-7-15-5-2-1-3-6-15/h1-7,9-13,25H,8,14H2/b7-4+
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one
Q4X
Q4X
表記:5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
組成式:C20 H19 F2 N3 O5 S
SMILES:O=C(O)C=1CCOCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1
InChi:InChI=1S/C20H19F2N3O5S/c21-20(22)5-3-11-13(7-20)31-18(14(11)17-23-15(25-30-17)9-1-2-9)24-16(26)12-8-29-6-4-10(12)19(27)28/h9H,1-8H2,(H,24,26)(H,27,28)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
WBR
WBR
表記:(3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
組成式:C24 H25 N5
SMILES:CC(C)(C)c1nc(CC)c(c2ccccc2)c(c1c1nnn[NH]1)c1ccccc1
InChi:InChI=1S/C24H25N5/c1-5-18-19(16-12-8-6-9-13-16)20(17-14-10-7-11-15-17)21(23-26-28-29-27-23)22(25-18)24(2,3)4/h6-15H,5H2,1-4H3,(H,26,27,28,29)
定義日:2023-05-10
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
VVL
VVL
表記:6-benzyl-1,2,4-triazine-3,5(2H,4H)-dithione
組成式:C10 H9 N3 S2
SMILES:S=C1NC(=S)C(Cc2ccccc2)=NN1
InChi:InChI=1S/C10H9N3S2/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:6-benzyl-1,2,4-triazine-3,5(2H,4H)-dithione
S5Q
S5Q
表記:FeFe cofactor
組成式:C Fe8 S9
SMILES:S1[Fe]23[S-]4[Fe]5[S-]2[Fe]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]57
InChi:InChI=1S/C.8Fe.9S/q+2
定義日:2022-12-13
最終更新日:2023-06-09
公開日:2023-06-14
VVU
VVU
表記:dirhodium (II) tetraacetate
組成式:C8 H16 O8 Rh2
SMILES:C[CH]1O[Rh++]234O[CH](C)O[Rh++]2(O1)(O[CH](C)O3)O[CH](C)O4
InChi:InChI=1S/4C2H4O2.2Rh/c4*1-2(3)4
別名:Rhodium(II) acetate
定義日:2023-04-12
最終更新日:2023-06-09
公開日:2023-06-14
YRQ
YRQ
表記:[(2S)-1-hydroxypropan-2-yl]phosphonic acid
組成式:C3 H9 O4 P
SMILES:CC(CO)P(=O)(O)O
InChi:InChI=1S/C3H9O4P/c1-3(2-4)8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1
定義日:2023-02-17
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[(2S)-1-hydroxypropan-2-yl]phosphonic acid
Q6I
Q6I
表記:(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone
組成式:C18 H17 Br N2 O S
SMILES:O=C(N1CCCCSC1=N/c1ccccc1)c1cccc(Br)c1
InChi:InChI=1S/C18H17BrN2OS/c19-15-8-6-7-14(13-15)17(22)21-11-4-5-12-23-18(21)20-16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2/b20-18-
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone
UO3
UO3
表記:4-hexylsulfanyl-1-(pyridin-3-ylmethyl)-6-sulfanyl-1$l^{4},3,5-triazacyclohexa-1,3,5-trien-2-ol
組成式:C15 H21 N4 O S2
SMILES:CCCCCCSc1nc(O)[n](Cc2cccnc2)c(S)n1
InChi:InChI=1S/C15H21N4OS2/c1-2-3-4-5-9-22-13-17-14(20)19(15(21)18-13)11-12-7-6-8-16-10-12/h6-8,10H,2-5,9,11H2,1H3,(H2,17,18,20,21)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-hexylsulfanyl-1-(pyridin-3-ylmethyl)-6-sulfanyl-1$l^{4},3,5-triazacyclohexa-1,3,5-trien-2-ol
WDE
WDE
表記:3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid
組成式:C18 H16 N2 O3 S
SMILES:O=C(O)CCSC(Nc1ccccc1)=C1/c2ccccc2NC1=O
InChi:InChI=1S/C18H16N2O3S/c21-15(22)10-11-24-18(19-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)20-17(16)23/h1-9,19H,10-11H2,(H,20,23)(H,21,22)/b18-16+
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid
WDI
WDI
表記:(1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
組成式:C13 H11 F3 O2
SMILES:FC(F)(F)c1ccc(cc1)C1CC(O)=CC(=O)C1
InChi:InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/t9-/m0/s1
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
VI0
VI0
表記:(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine
組成式:C18 H16 N4
SMILES:Nc1nc2NC(c3ccccc3Cc2cn1)c1ccccc1
InChi:InChI=1S/C18H16N4/c19-18-20-11-14-10-13-8-4-5-9-15(13)16(21-17(14)22-18)12-6-2-1-3-7-12/h1-9,11,16H,10H2,(H3,19,20,21,22)/t16-/m0/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine

223532

件を2024-08-07に公開中

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