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PWM
PWM
表記:5-fluoroquinazolin-4(3H)-one
組成式:C8 H5 F N2 O
SMILES:N1C(=O)c2c(N=C1)cccc2F
InChi:InChI=1S/C8H5FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
定義日:2019-08-27
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:5-fluoroquinazolin-4(3H)-one
PWP
PWP
表記:6-fluoroquinazolin-4(3H)-one
組成式:C8 H5 F N2 O
SMILES:N2C(c1cc(F)ccc1N=C2)=O
InChi:InChI=1S/C8H5FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
定義日:2019-08-27
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:6-fluoroquinazolin-4(3H)-one
PWS
PWS
表記:3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
組成式:C7 H7 F3 N2 O S
SMILES:N=1C(C(F)(F)F)=CC(=O)N(C)C=1SC
InChi:InChI=1S/C7H7F3N2OS/c1-12-5(13)3-4(7(8,9)10)11-6(12)14-2/h3H,1-2H3
定義日:2019-08-27
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
QEV
QEV
表記:methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
組成式:C31 H30 Cl F N6 O4
SMILES:C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)cn5)C)C)=O
InChi:InChI=1S/C31H30ClFN6O4/c1-17-6-4-8-23(37-30(41)28-18(2)39(16-35-28)26-9-5-7-22(32)27(26)33)25-14-19(12-13-34-25)21-11-10-20(36-31(42)43-3)15-24(21)38-29(17)40/h5,7,9-17,23H,4,6,8H2,1-3H3,(H,36,42)(H,37,41)(H,38,40)/t17-,23+/m1/s1
定義日:2019-10-18
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
QEY
QEY
表記:methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
組成式:C30 H29 Cl F N7 O4
SMILES:C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)nc5)N)C)=O
InChi:InChI=1S/C30H29ClFN7O4/c1-16-5-3-7-22(37-29(41)20-15-35-39(27(20)33)25-8-4-6-21(31)26(25)32)24-13-17(11-12-34-24)19-10-9-18(36-30(42)43-2)14-23(19)38-28(16)40/h4,6,8-16,22H,3,5,7,33H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1
定義日:2019-10-18
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
B5C
B5C
表記:2-oxo-2H-1,3-benzoxathiol-5-yl acetate
組成式:C9 H6 O4 S
SMILES:C2(Sc1cc(OC(C)=O)ccc1O2)=O
InChi:InChI=1S/C9H6O4S/c1-5(10)12-6-2-3-7-8(4-6)14-9(11)13-7/h2-4H,1H3
定義日:2019-01-15
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:2-oxo-2H-1,3-benzoxathiol-5-yl acetate
HW2
HW2
表記:isoquercetin
組成式:C21 H20 O12
SMILES:OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
定義日:2018-12-28
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
HWB
HWB
表記:cyanidin
組成式:C15 H11 O6
SMILES:Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)c3
InChi:InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
定義日:2018-12-29
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:2-[3,4-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol
T0A
T0A
表記:5-deazatetrahydropterin
組成式:C7 H10 N4 O
SMILES:NC1=NC2=C(CCCN2)C(=O)N1
InChi:InChI=1S/C7H10N4O/c8-7-10-5-4(6(12)11-7)2-1-3-9-5/h1-3H2,(H4,8,9,10,11,12)
定義日:2018-12-08
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:2-azanyl-5,6,7,8-tetrahydro-3~{H}-pyrido[2,3-d]pyrimidin-4-one
UNY
UNY
表記:(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
組成式:C21 H23 F N2 O6 S
SMILES:COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
InChi:InChI=1S/C21H23FN2O6S/c1-21(20(26)23-27,31(3,28)29)8-9-24-12-14-10-13(4-6-17(14)19(24)25)16-7-5-15(30-2)11-18(16)22/h4-7,10-11,27H,8-9,12H2,1-3H3,(H,23,26)/t21-/m1/s1
定義日:2018-11-09
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
UNZ
UNZ
表記:(2~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
組成式:C21 H23 F N2 O6 S
SMILES:COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
InChi:InChI=1S/C21H23FN2O6S/c1-21(20(26)23-27,31(3,28)29)8-9-24-12-14-10-13(4-6-17(14)19(24)25)16-7-5-15(30-2)11-18(16)22/h4-7,10-11,27H,8-9,12H2,1-3H3,(H,23,26)/t21-/m0/s1
定義日:2018-11-12
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:(2~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
J2G
J2G
表記:4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
組成式:C20 H21 F3 N2 O5 S
SMILES:COc1ccc(cc1S(Nc2c(cc(cc2)C(F)(F)F)N3CCCCC3)(=O)=O)C(O)=O
InChi:InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-7-6-14(20(21,22)23)12-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)
定義日:2018-08-03
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
J4Y
J4Y
表記:(1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide
組成式:C12 H13 Cl N2 O2
SMILES:N(NC(=O)C1C(C1)c2ccccc2)C(CCl)=O
InChi:InChI=1S/C12H13ClN2O2/c13-7-11(16)14-15-12(17)10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,16)(H,15,17)/t9-,10+/m1/s1
定義日:2018-08-13
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:(1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide
KJG
KJG
表記:2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
組成式:C18 H12 O4
SMILES:O=C1C(=C(O)C(=O)C(=C1O)c2ccccc2)c3ccccc3
InChi:InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H
定義日:2018-12-14
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
KWE
KWE
表記:3-(4-phenylbutylamino)-1,4-bis(phenylmethyl)pyrrole-2,5-dione
組成式:C28 H28 N2 O2
SMILES:O=C1N(Cc2ccccc2)C(=O)C(=C1Cc3ccccc3)NCCCCc4ccccc4
InChi:InChI=1S/C28H28N2O2/c31-27-25(20-23-15-6-2-7-16-23)26(28(32)30(27)21-24-17-8-3-9-18-24)29-19-11-10-14-22-12-4-1-5-13-22/h1-9,12-13,15-18,29H,10-11,14,19-21H2
定義日:2019-07-02
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:3-(4-phenylbutylamino)-1,4-bis(phenylmethyl)pyrrole-2,5-dione
KZB
KZB
表記:(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol
組成式:C33 H54 O10
SMILES:C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C
InChi:InChI=1S/C33H54O10/c1-15-7-10-33(40-14-15)16(2)23-29(43-33)26(37)24-18-6-5-17-11-21(41-30-28(39)27(38)25(36)22(13-34)42-30)20(35)12-32(17,4)19(18)8-9-31(23,24)3/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20-,21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32+,33-/m0/s1
定義日:2019-07-06
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol
KZE
KZE
表記:[(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate
組成式:C30 H53 O4 P
SMILES:C[CH](CCO[P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C30H53O4P/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-34-35(31,32)33/h13,15,17,19,21,30H,8-12,14,16,18,20,22-24H2,1-7H3,(H2,31,32,33)/b26-15-,27-17-,28-19-,29-21-/t30-/m1/s1
定義日:2019-07-06
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:[(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate
L2Q
L2Q
表記:[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate
組成式:C40 H54 N2 O8
SMILES:COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]3CCC(=O)[CH]4CCCC[CH]34)c5cccc(OCCN6CCOCC6)c5)cc1OC
InChi:InChI=1S/C40H54N2O8/c1-46-37-18-14-28(26-38(37)47-2)13-17-36(29-8-7-9-30(27-29)49-25-22-41-20-23-48-24-21-41)50-40(45)34-12-5-6-19-42(34)39(44)33-15-16-35(43)32-11-4-3-10-31(32)33/h7-9,14,18,26-27,31-34,36H,3-6,10-13,15-17,19-25H2,1-2H3/t31-,32-,33-,34+,36-/m1/s1
定義日:2019-07-16
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate
LHW
LHW
表記:MO(10)-O(35) Cluster
組成式:H16 Mo10 O35
SMILES:O[Mo]123[O+]4[Mo]56(O)(O)O[Mo]47(O)(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O[Mo]%11%12(O)(O)O[Mo](O)(O)(O5)(O[Mo]%13%14(O)(O6)O[Mo]%15(O)(O7)(O8)O[Mo](O)(O%11)(O%10)(O%13)[O++]1%14%15)[O+]2%12)[O+]39
InChi:InChI=1S/10Mo.16H2O.19O/h
定義日:2019-08-19
最終更新日:2019-12-13
公開日:2019-12-18
LJB
LJB
表記:MO(8)-O(26) Cluster
組成式:H15 Mo8 O26
SMILES:O[Mo]12[O+]3[Mo]4(O)(O)O[Mo]56(O)(O)O[Mo]78(O)(O)O[Mo]9%10(O)(O)O[Mo]%11(O)(O)(O[Mo]3(O)(O)(O)[O+]%11[Mo](O)([O+]45)([O+]79)[O++]168)[O+]2%10
InChi:InChI=1S/8Mo.15H2O.11O/h
定義日:2019-08-20
最終更新日:2019-12-13
公開日:2019-12-18
N5D
N5D
表記:N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide
組成式:C13 H16 N6 O3
SMILES:N(c1cn(nc1)CC(NC2CC2)=O)C(Nc3cc(C)on3)=O
InChi:InChI=1S/C13H16N6O3/c1-8-4-11(18-22-8)17-13(21)16-10-5-14-19(6-10)7-12(20)15-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,20)(H2,16,17,18,21)
定義日:2019-05-03
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide
N5S
N5S
表記:N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
組成式:C14 H16 F3 N3 O4
SMILES:N(C(NCCC(c1oc(C)cc1)(O)C(F)(F)F)=O)c2cc(C)on2
InChi:InChI=1S/C14H16F3N3O4/c1-8-3-4-10(23-8)13(22,14(15,16)17)5-6-18-12(21)19-11-7-9(2)24-20-11/h3-4,7,22H,5-6H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1
定義日:2019-05-03
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
N5V
N5V
表記:N-ethyl-N'-1,3-thiazol-2-ylurea
組成式:C6 H9 N3 O S
SMILES:N(C(NCC)=O)c1nccs1
InChi:InChI=1S/C6H9N3OS/c1-2-7-5(10)9-6-8-3-4-11-6/h3-4H,2H2,1H3,(H2,7,8,9,10)
定義日:2019-05-03
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:N-ethyl-N'-1,3-thiazol-2-ylurea
N64
N64
表記:N-(5-methyl-1,2-oxazol-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]urea
組成式:C18 H25 N5 O2
SMILES:N(CCCN2CCN(c1ccccc1)CC2)C(Nc3cc(C)on3)=O
InChi:InChI=1S/C18H25N5O2/c1-15-14-17(21-25-15)20-18(24)19-8-5-9-22-10-12-23(13-11-22)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H2,19,20,21,24)
定義日:2019-05-03
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:N-(5-methyl-1,2-oxazol-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]urea
N67
N67
表記:N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide
組成式:C11 H14 N4 O4 S2
SMILES:N(Cc1sc(S(NC)(=O)=O)cc1)C(Nc2noc(c2)C)=O
InChi:InChI=1S/C11H14N4O4S2/c1-7-5-9(15-19-7)14-11(16)13-6-8-3-4-10(20-8)21(17,18)12-2/h3-5,12H,6H2,1-2H3,(H2,13,14,15,16)
定義日:2019-05-03
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide

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件を2024-10-09に公開中

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