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OVS
OVS
表記:(6-phenoxy-1-benzofuran-3-yl)acetic acid
組成式:C16 H12 O4
SMILES:O(c1ccccc1)c2cc3c(cc2)c(CC(O)=O)co3
InChi:InChI=1S/C16H12O4/c17-16(18)8-11-10-19-15-9-13(6-7-14(11)15)20-12-4-2-1-3-5-12/h1-7,9-10H,8H2,(H,17,18)
定義日:2019-07-09
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:(6-phenoxy-1-benzofuran-3-yl)acetic acid
OZV
OZV
表記:5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine
組成式:C10 H16 N5 O18 P5
SMILES:OP4(OP(OP(=O)(OP(O)(=O)OCC3C(C(C(n2c1c(c(N)ncn1)nc2)O3)O)O)OP(O4)(=O)O)(O)=O)=O
InChi:InChI=1S/C10H16N5O18P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-34(18,19)31-38(26)32-36(22,23)29-35(20,21)30-37(24,25)33-38/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
定義日:2019-07-22
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine
P0J
P0J
表記:2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone
組成式:H4 O12 P4
SMILES:O1P(O)(OP(O)(=O)OP(OP1(=O)O)(=O)O)=O
InChi:InChI=1S/H4O12P4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h(H,1,2)(H,3,4)(H,5,6)(H,7,8)
定義日:2019-07-22
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone
P0S
P0S
表記:2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone
組成式:H6 O18 P6
SMILES:O=P1(OP(=O)(O)OP(O)(OP(OP(OP(O)(O1)=O)(O)=O)(=O)O)=O)O
InChi:InChI=1S/H6O18P6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)
定義日:2019-07-22
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone
063
063
表記:4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
組成式:C53 H69 F N8 O13 S
SMILES:N1CCc5c(C1(CC(Nc2nccs2)=O)C)cc(Oc4ccc(c3ccc(C(=O)O)cc3)c(F)c4)c(OCCOCCNC(=O)C(NC(OC(C)(C)C)=O)CCCN/C(=N/C(OC(C)(C)C)=O)NC(OC(C)(C)C)=O)c5
InChi:InChI=1S/C53H69FN8O13S/c1-50(2,3)73-47(67)59-39(12-11-20-56-45(61-48(68)74-51(4,5)6)62-49(69)75-52(7,8)9)43(64)55-22-24-70-25-26-71-40-28-34-19-21-58-53(10,31-42(63)60-46-57-23-27-76-46)37(34)30-41(40)72-35-17-18-36(38(54)29-35)32-13-15-33(16-14-32)44(65)66/h13-18,23,27-30,39,58H,11-12,19-22,24-26,31H2,1-10H3,(H,55,64)(H,59,67)(H,65,66)(H,57,60,63)(H2,56,61,62,68,69)/t39-,53+/m0/s1
定義日:2019-08-20
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
XCI
XCI
表記:[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid
組成式:C10 H15 N2 O6 P Se
SMILES:CC1=CN([CH]2C[CH](O)[CH](C[Se]P(O)O)O2)C(=O)NC1=O
InChi:InChI=1S/C10H15N2O6PSe/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-20-19(16)17/h3,6-8,13,16-17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1
定義日:2019-07-05
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid
AX0
AX0
表記:N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide
組成式:C24 H20 N6 O3
SMILES:C4(=O)NN=C(c5c(c2oc1ccc(cc1c2C)C)n(c3ccc(cc3)NC(/C=C)=O)nc45)N
InChi:InChI=1S/C24H20N6O3/c1-4-18(31)26-14-6-8-15(9-7-14)30-21(19-20(29-30)24(32)28-27-23(19)25)22-13(3)16-11-12(2)5-10-17(16)33-22/h4-11H,1H2,2-3H3,(H2,25,27)(H,26,31)(H,28,32)
定義日:2018-12-04
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide
ZLK
ZLK
表記:zafirlukast
組成式:C31 H33 N3 O6 S
SMILES:COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)N[S](=O)(=O)c5ccccc5C
InChi:InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
定義日:2019-06-12
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:cyclopentyl ~{N}-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-indol-5-yl]carbamate
ZRW
ZRW
表記:W-Zr-cluster
組成式:H2 O61 P2 W17 Zr
SMILES:O.O=[W]123O[Zr]45O[W]67(O[PH]89O[W]%10%11(=O)(O4)O[W]%12(=O)(O5)O[W]%13%14(=O)O[W]%15%16(=O)(O[PH]%17%18O[W]%19%20%21(=O)O[W]%22(=O)(O1)O[W]%23(=O)(O8)(O6)O[W](=O)(O7)(O[W]%24(=O)(O[W](=O)(O%23)(O%19)O[W]%25%26(=O)(O%24)O[W]%27(=O)(O%13)(O%15)O[W](=O)(O%20)(O[W](=O)(O%17)(O%14)(O[W](=O)(O9)(O2)(O%12)O%22)O%21)(O%25)[O]%18%26%27)O%16)O%10)O%11)O3
InChi:InChI=1S/2HO4P.H2O.52O.17W.Zr/c2*1-5(2,3)4
定義日:2018-10-22
最終更新日:2019-10-25
公開日:2019-10-30
O77
O77
表記:N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
組成式:C10 H16 N4 O4
SMILES:C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O
InChi:InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
定義日:2019-06-17
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
O7J
O7J
表記:N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid
組成式:C15 H22 N4 O8
SMILES:OC(C(CCNC(C(O)=O)Cc1cncn1)NC(CCC(O)=O)C(O)=O)=O
InChi:InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t9-,10-,11-/m0/s1
定義日:2019-06-17
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid
Q0J
Q0J
表記:2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
組成式:C19 H14 F N3
SMILES:c1c(C)ccc2n1nc(c2c3ccncc3)c4ccc(cc4)F
InChi:InChI=1S/C19H14FN3/c1-13-2-7-17-18(14-8-10-21-11-9-14)19(22-23(17)12-13)15-3-5-16(20)6-4-15/h2-12H,1H3
定義日:2019-09-01
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
GWQ
GWQ
表記:Ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)
組成式:C43 H25 N9 Ru
SMILES:N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru-4]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2c1
InChi:InChI=1S/C19H9N5.2C12H8N2.Ru/c20-10-11-5-6-14-15(9-11)24-19-13-4-2-8-22-17(13)16-12(18(19)23-14)3-1-7-21-16
定義日:2018-10-12
最終更新日:2019-10-25
公開日:2019-10-30
GX8
GX8
表記:2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid
組成式:C31 H30 N2 O11 S2
SMILES:COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c(OCc4ccccc4)c2
InChi:InChI=1S/C31H30N2O11S2/c1-42-24-9-13-26(14-10-24)45(38,39)32(19-30(34)35)23-8-17-28(29(18-23)44-21-22-6-4-3-5-7-22)33(20-31(36)37)46(40,41)27-15-11-25(43-2)12-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)
定義日:2018-10-15
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid
GXQ
GXQ
表記:N,N'-Bis(3-aminopropyl)-1,4-cyclohexanediamine
組成式:C12 H28 N4
SMILES:NCCCN[CH]1CC[CH](CC1)NCCCN
InChi:InChI=1S/C12H28N4/c13-7-1-9-15-11-3-5-12(6-4-11)16-10-2-8-14/h11-12,15-16H,1-10,13-14H2/t11-,12-
定義日:2018-10-19
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:~{N}1,~{N}4-bis(3-azanylpropyl)cyclohexane-1,4-diamine
GXW
GXW
表記:Cu(II)-substituted Wells-Dawson
組成式:Cu H2 O61 P2 W17
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[W]78O[Cu]9%10O[W]%11%12O[W]%13%14O[W]%15%16O[W]1(O9)(O%11)O[W](O7)(O4)O[W]%17%18(O[PH]%19%20O[W]%21%22%23O[W]%24(O5)O[W](O2)(O%10)(O8)O[W](O3)(O%12)(O%24)O[W](O%19)(O%13)(O%21)O[W]%25%26(O%22)O[W]%27(O%14)(O%15)O[W](O[W](O6)(O%17)O%23)(O%18)(O%25)[O]%20%26%27)O%16
InChi:InChI=1S/Cu.2HO4P.17H2O.36O.17W/c
定義日:2018-10-19
最終更新日:2019-10-25
公開日:2019-10-30
GXZ
GXZ
表記:Ni(II)-substituted Wells-Dawson
組成式:H2 Ni O61 P2 W17
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Ni]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6
InChi:InChI=1S/Ni.2HO4P.17H2O.36O.17W/c
定義日:2018-10-19
最終更新日:2019-10-25
公開日:2019-10-30
KNT
KNT
表記:pranlukast
組成式:C27 H23 N5 O4
SMILES:O=C(Nc1cccc2C(=O)C=C(Oc12)c3[nH]nnn3)c4ccc(OCCCCc5ccccc5)cc4
InChi:InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
定義日:2019-06-12
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:~{N}-[4-oxidanylidene-2-(1~{H}-1,2,3,4-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
LRQ
LRQ
表記:Bridged tetracyclic indole
組成式:C27 H27 F3 N2 O2
SMILES:CC(C)(F)CN1[CH]2CCC[C]1(c3[nH]c4ccccc4c3C2)c5c(F)cc(C=CC(O)=O)cc5F
InChi:InChI=1S/C27H27F3N2O2/c1-26(2,30)15-32-17-6-5-11-27(32,25-19(14-17)18-7-3-4-8-22(18)31-25)24-20(28)12-16(13-21(24)29)9-10-23(33)34/h3-4,7-10,12-13,17,31H,5-6,11,14-15H2,1-2H3,(H,33,34)/b10-9+/t17-,27-/m1/s1
定義日:2019-09-03
最終更新日:2019-10-25
公開日:2019-10-30
LVH
LVH
表記:(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
組成式:C26 H27 F3 N2 O2
SMILES:C[CH]1Cc2c([nH]c3ccccc23)[C](C)(N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F
InChi:InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1
定義日:2019-09-16
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
L5H
L5H
表記:~{N}-[7-imidazol-1-yl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]benzamide
組成式:C19 H12 F3 N5 O3
SMILES:FC(F)(F)c1cc2NC(=O)C(=O)N(NC(=O)c3ccccc3)c2cc1n4ccnc4
InChi:InChI=1S/C19H12F3N5O3/c20-19(21,22)12-8-13-15(9-14(12)26-7-6-23-10-26)27(18(30)17(29)24-13)25-16(28)11-4-2-1-3-5-11/h1-10H,(H,24,29)(H,25,28)
定義日:2019-07-22
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:~{N}-[7-imidazol-1-yl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]benzamide
BA6
BA6
表記:(2S)-heptane-1,2,7-triol
組成式:C7 H16 O3
SMILES:OCCCCCC(O)CO
InChi:InChI=1S/C7H16O3/c8-5-3-1-2-4-7(10)6-9/h7-10H,1-6H2/t7-/m0/s1
定義日:2019-01-31
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:(2S)-heptane-1,2,7-triol
BA9
BA9
表記:propane-2,2-diol
組成式:C3 H8 O2
SMILES:OC(C)(O)C
InChi:InChI=1S/C3H8O2/c1-3(2,4)5/h4-5H,1-2H3
定義日:2019-01-31
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:propane-2,2-diol
K1E
K1E
表記:methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
組成式:C25 H32 N10 O2
SMILES:COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(Nc4cnn(C)c4)nc5ccc(CC#N)nc35
InChi:InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20-
定義日:2019-04-15
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
K1H
K1H
表記:methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
組成式:C21 H26 N6 O2
SMILES:COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N
InChi:InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17-
定義日:2019-04-15
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

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件を2025-07-09に公開中

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