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P4X
P4X
表記:(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one
組成式:C18 H21 N3 O3
SMILES:C[CH]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[CH](O)CO
InChi:InChI=1S/C18H21N3O3/c1-11-14-5-4-12(17(23)10-22)6-15(14)16(9-20(2)18(11)24)13-7-19-21(3)8-13/h4-9,11,17,22-23H,10H2,1-3H3/t11-,17+/m1/s1
定義日:2022-09-30
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one
JKR
JKR
表記:3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate
組成式:C29 H34 O11 P2
SMILES:OP(O)OCCCOc1cccc2c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34)cccc12
InChi:InChI=1S/C29H34O11P2/c30-26-12-1-9-23-22(26)8-2-13-27(23)36-17-6-20-39-42(33,34)40-21-7-18-37-29-15-4-10-24-25(29)11-3-14-28(24)35-16-5-19-38-41(31)32/h1-4,8-15,30-32H,5-7,16-21H2,(H,33,34)
定義日:2022-05-04
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate
JL0
JL0
表記:3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate
組成式:C43 H43 N4 O21 P3
SMILES:OCCCO[P](O)(=O)OCCCN1C(=O)c2ccc3C(=O)N(CCCO[P](O)(=O)OCCCN4C(=O)c5ccc6C(=O)N(CCCO[P](O)(O)=O)C(=O)c7ccc(C4=O)c5c67)C(=O)c8ccc(C1=O)c2c38
InChi:InChI=1S/C43H43N4O21P3/c48-18-5-23-68-71(62,63)67-22-4-17-47-42(55)30-12-10-28-34-29(11-13-31(35(30)34)43(47)56)41(54)46(40(28)53)16-3-21-66-70(60,61)65-20-2-15-45-38(51)26-8-6-24-32-25(7-9-27(33(26)32)39(45)52)37(50)44(36(24)49)14-1-19-64-69(57,58)59/h6-13,48H,1-5,14-23H2,(H,60,61)(H,62,63)(H2,57,58,59)
定義日:2022-05-04
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:3-oxidanylpropyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-[3-[oxidanyl-[3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-phosphonooxypropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propoxy]phosphoryl]oxypropyl]-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl hydrogen phosphate
JM3
JM3
表記:5-(morpholin-4-ylmethyl)quinolin-8-ol
組成式:C14 H16 N2 O2
SMILES:Oc1ccc(CN2CCOCC2)c3cccnc13
InChi:InChI=1S/C14H16N2O2/c17-13-4-3-11(10-16-6-8-18-9-7-16)12-2-1-5-15-14(12)13/h1-5,17H,6-10H2
定義日:2022-05-05
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:5-(morpholin-4-ylmethyl)quinolin-8-ol
E0X
E0X
表記:~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide
組成式:C23 H15 Cl F2 N4 O3
SMILES:Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl
InChi:InChI=1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32)
定義日:2022-04-16
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide
WE9
WE9
表記:8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
組成式:C18 H19 Cl N4 O
SMILES:Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N+]([O-])(C)CC1
InChi:InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
定義日:2022-09-02
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
WEC
WEC
表記:11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
組成式:C18 H20 N4
SMILES:CN1CCN(CC1)C1=Nc2ccccc2Nc2ccccc12
InChi:InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3
定義日:2022-09-02
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
WNE
WNE
表記:3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one
組成式:C24 H31 F N6 O3 S
SMILES:O=C1NC2C(CCCCCc3nnn(CCCCN4c5cc(C)ccc5OC4=O)c3F)SCC2N1
InChi:InChI=1S/C24H31FN6O3S/c1-15-9-10-19-18(13-15)30(24(33)34-19)11-5-6-12-31-22(25)16(28-29-31)7-3-2-4-8-20-21-17(14-35-20)26-23(32)27-21/h9-10,13,17,20-21H,2-8,11-12,14H2,1H3,(H2,26,27,32)/t17-,20-,21-/m0/s1
定義日:2022-09-30
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one
WPB
WPB
表記:(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
組成式:C22 H20 F N5 O2
SMILES:Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc(N)c32)c(C)c1
InChi:InChI=1S/C22H20FN5O2/c1-12-8-15(27-22(30)19(29)13-4-3-5-14(23)9-13)6-7-16(12)17-10-28(2)21-18(17)20(24)25-11-26-21/h3-11,19,29H,1-2H3,(H,27,30)(H2,24,25,26)/t19-/m1/s1
定義日:2022-10-10
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
WPX
WPX
表記:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
組成式:C23 H22 F N5 O2
SMILES:Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
InChi:InChI=1S/C23H22FN5O2/c1-12-9-16(28-23(31)20(30)14-5-4-6-15(24)10-14)7-8-17(12)18-11-29(3)22-19(18)21(25)26-13(2)27-22/h4-11,20,30H,1-3H3,(H,28,31)(H2,25,26,27)/t20-/m1/s1
定義日:2022-10-11
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
WQ2
WQ2
表記:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
組成式:C24 H22 F3 N5 O2
SMILES:FC(F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
InChi:InChI=1S/C24H22F3N5O2/c1-12-9-16(31-23(34)20(33)14-5-4-6-15(10-14)24(25,26)27)7-8-17(12)18-11-32(3)22-19(18)21(28)29-13(2)30-22/h4-11,20,33H,1-3H3,(H,31,34)(H2,28,29,30)/t20-/m1/s1
定義日:2022-10-11
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
X3N
X3N
表記:N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide
組成式:C18 H19 F2 N5 O4
SMILES:FC(F)C1COC(=O)N1c1nc2c3ccc(NC(C)C(N)=O)cc3OCCn2c1
InChi:InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1
定義日:2022-10-26
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide
X3R
X3R
表記:(2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide
組成式:C20 H20 F3 N5 O4
SMILES:FC(F)(F)C1COC(=O)N1c1nc2c3ccc(NC(C(N)=O)C4CC4)cc3OCCn2c1
InChi:InChI=1S/C20H20F3N5O4/c21-20(22,23)14-9-32-19(30)28(14)15-8-27-5-6-31-13-7-11(3-4-12(13)18(27)26-15)25-16(17(24)29)10-1-2-10/h3-4,7-8,10,14,16,25H,1-2,5-6,9H2,(H2,24,29)/t14-,16-/m0/s1
定義日:2022-10-26
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide
X3W
X3W
表記:1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
組成式:C22 H27 N5 O4
SMILES:CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1)N1CCCC1C(N)=O
InChi:InChI=1S/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/t16-,17-/m0/s1
定義日:2022-10-26
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
XBH
XBH
表記:~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
組成式:C19 H16 F3 N3 S
SMILES:FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
InChi:InChI=1S/C19H16F3N3S/c20-19(21,22)17-9-15(7-8-23-17)24-10-16-11-25-18(26-16)14-5-3-13(4-6-14)12-1-2-12/h3-9,11-12H,1-2,10H2,(H,23,24)
定義日:2021-11-22
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
5I0
5I0
表記:[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S})-2-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis[[azaniumylidene(azanyl)methyl]amino]-3,5,6-tris(oxidanyl)cyclohexyl]oxy-4-[bis(oxidanyl)methyl]-5-methyl-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-methyl-azanium
組成式:C21 H44 N7 O13
SMILES:C[NH2+][CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)C(O)O)O[CH]3[CH](O)[CH](O)[CH](NC(N)=[NH2+])[CH](O)[CH]3NC(N)=[NH2+]
InChi:InChI=1S/C21H41N7O13/c1-4-21(37,18(35)36)15(41-16-8(26-2)12(33)9(30)5(3-29)39-16)17(38-4)40-14-7(28-20(24)25)10(31)6(27-19(22)23)11(32)13(14)34/h4-18,26,29-37H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t4-,5-,6+,7-,8-,9-,10+,11-,12-,13+,14+,15-,16-,17-,21+/m0/s1
別名:hydrated form of streptomycin
定義日:2021-07-09
最終更新日:2022-11-23
公開日:2022-07-27
識別子（ID）:[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S})-2-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis[[azaniumylidene(azanyl)methyl]amino]-3,5,6-tris(oxidanyl)cyclohexyl]oxy-4-[bis(oxidanyl)methyl]-5-methyl-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-methyl-azanium
XFR
XFR
表記:(1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C24 H37 N3 O8 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H37N3O8S2/c1-15(2)12-18(27-23(31)35-14-24(3,4)36-17-8-6-5-7-9-17)21(29)26-19(22(30)37(32,33)34)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,18-,19-,22+/m0/s1
定義日:2022-11-14
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ZRT
ZRT
表記:N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
組成式:C30 H36 N8 O3
SMILES:CN(C)Cc1cn(nc1c1ccccc1)c1nc(ncc1)Nc1cc(NC(=O)CC)c(cc1OC)N1CCOCC1
InChi:InChI=1S/C30H36N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h6-12,17-18,20H,5,13-16,19H2,1-4H3,(H,32,39)(H,31,33,34)
別名:lazertinib, bound form
定義日:2022-04-18
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
8IY
8IY
表記:(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
組成式:C32 H37 F N4 O5
SMILES:CO[CH](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5
InChi:InChI=1S/C32H37FN4O5/c1-42-29(19-38)22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)30(39)35-17-27-15-26(18-37(27)32(41)24-12-13-24)36-31(40)28-14-25(33)16-34-28/h4-11,24-29,34,38H,12-19H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,28-,29+/m0/s1
定義日:2021-10-22
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[(1~{S})-1-methoxy-2-oxidanyl-ethyl]phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
8PN
8PN
表記:(2S)-but-3-yn-2-amine
組成式:C4 H7 N
SMILES:C[CH](N)C#C
InChi:InChI=1S/C4H7N/c1-3-4(2)5/h1,4H,5H2,2H3/t4-/m0/s1
別名:2-Aminobutin
定義日:2021-10-28
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(2~{S})-but-3-yn-2-amine
JVF
JVF
表記:~{N}-[2-(diethylamino)ethyl]-2-sulfanyl-benzamide
組成式:C13 H20 N2 O S
SMILES:CCN(CC)CCNC(=O)c1ccccc1S
InChi:InChI=1S/C13H20N2OS/c1-3-15(4-2)10-9-14-13(16)11-7-5-6-8-12(11)17/h5-8,17H,3-4,9-10H2,1-2H3,(H,14,16)
定義日:2021-12-23
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:~{N}-[2-(diethylamino)ethyl]-2-sulfanyl-benzamide
JY6
JY6
表記:(3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one
組成式:C16 H10 N2 O2
SMILES:O=C1Nc2ccccc2C1=C3Nc4ccccc4C3=O
InChi:InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-
別名:indirubin
定義日:2022-05-16
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one
I90
I90
表記:2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
組成式:C25 H20 N6 O3
SMILES:Cn1cc(cn1)c2cnc3ccc(CCN4N=C(C=CC4=O)c5cccc(c5)[N+]([O-])=O)cc3c2
InChi:InChI=1S/C25H20N6O3/c1-29-16-21(15-27-29)20-12-19-11-17(5-6-23(19)26-14-20)9-10-30-25(32)8-7-24(28-30)18-3-2-4-22(13-18)31(33)34/h2-8,11-16H,9-10H2,1H3
定義日:2022-06-17
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
I94
I94
表記:~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
組成式:C28 H23 F3 N6 O2
SMILES:CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c3)c5cnn(C)c5)C(=O)C=C2
InChi:InChI=1S/C28H23F3N6O2/c1-32-27(39)22-5-4-18(13-23(22)28(29,30)31)25-7-8-26(38)37(35-25)10-9-17-3-6-24-19(11-17)12-20(14-33-24)21-15-34-36(2)16-21/h3-8,11-16H,9-10H2,1-2H3,(H,32,39)
定義日:2022-06-17
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
0IE
0IE
表記:Siphonaxanthin
組成式:C40 H56 O4
SMILES:CC1=C(CC(=O)C(CO)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C)C(C)(C)C[CH](O)C1
InChi:InChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,36-/m0/s1
定義日:2022-01-21
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]-1-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one

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