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5X6
5X6
表記:Zeaxanthin
組成式:C40 H56 O2
SMILES:CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C
InChi:InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15?,30-16?,31-19+,32-20+/t35-,36-/m1/s1
別名:(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
定義日:2015-12-17
最終更新日:2024-11-15
公開日:2024-02-14
識別子（ID）:(1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
35L
35L
表記:IRON/SULFUR CLUSTER
組成式:Fe4 S4
SMILES:S.[Fe]S[Fe]S[Fe]S[Fe]
InChi:InChI=1S/4Fe.H2S.3S/h
定義日:2014-06-20
最終更新日:2024-11-15
公開日:2024-09-18
K5O
K5O
表記:Ziftomenib
組成式:C33 H42 F3 N9 O2 S2
SMILES:CS(=O)(=O)N1CCN(CC1)C(C)Cn1c2ccc(CN3CCC(CC3)Nc3nc(nc4sc(cc34)CC(F)(F)F)NC)c(C)c2cc1C#N
InChi:InChI=1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/t21-/m0/s1
定義日:2023-06-02
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:1-{(2S)-2-[4-(methanesulfonyl)piperazin-1-yl]propyl}-4-methyl-5-[(4-{[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
WT6
WT6
表記:~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
組成式:C13 H16 N2 O3 S
SMILES:C=CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2
InChi:InChI=1S/C13H16N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16)
定義日:2023-05-18
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
WTB
WTB
表記:(2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide
組成式:C21 H23 N3 O5 S
SMILES:COc1cccc(NC(=O)[CH]2CCCN2[S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1
InChi:InChI=1S/C21H23N3O5S/c1-3-20(25)22-15-9-11-18(12-10-15)30(27,28)24-13-5-8-19(24)21(26)23-16-6-4-7-17(14-16)29-2/h3-4,6-7,9-12,14,19H,1,5,8,13H2,2H3,(H,22,25)(H,23,26)/t19-/m0/s1
定義日:2023-05-18
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:(2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide
WTK
WTK
表記:~{N}-(3-methoxy-4-pyrrolidin-1-ylsulfonyl-phenyl)propanamide
組成式:C14 H20 N2 O4 S
SMILES:CCC(=O)Nc1ccc(c(OC)c1)[S](=O)(=O)N2CCCC2
InChi:InChI=1S/C14H20N2O4S/c1-3-14(17)15-11-6-7-13(12(10-11)20-2)21(18,19)16-8-4-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,17)
別名:WT6
定義日:2023-05-18
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:~{N}-(3-methoxy-4-pyrrolidin-1-ylsulfonyl-phenyl)propanamide
WTU
WTU
表記:~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
組成式:C13 H18 N2 O3 S
SMILES:CCC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2
InChi:InChI=1S/C13H18N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,14,16)
別名:WT6
定義日:2023-05-18
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
WV3
WV3
表記:4-{(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
組成式:C15 H23 N O4
SMILES:O=C1CC(CC(O)C2CC(C)CC(C)C2=O)CC(=O)N1
InChi:InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)
定義日:2023-10-13
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:4-{(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
XPU
XPU
表記:2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
組成式:C13 H20 B N O4 S
SMILES:CC1(C)OB(OC1(C)C)c1ccc(c(C)c1)S(N)(=O)=O
InChi:InChI=1S/C13H20BNO4S/c1-9-8-10(6-7-11(9)20(15,16)17)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H2,15,16,17)
定義日:2023-11-07
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
XQN
XQN
表記:4-chloranyl-N-[[(3S)-1-oxidanyl-3H-2,1$l^{4}-benzoxaborol-3-yl]methyl]benzenesulfonamide
組成式:C14 H13 B Cl N O4 S
SMILES:O[B-]1O[CH](CN[S](=O)(=O)c2ccc(Cl)cc2)c3ccccc13
InChi:InChI=1S/C14H14BClNO4S/c16-10-5-7-11(8-6-10)22(19,20)17-9-14-12-3-1-2-4-13(12)15(18)21-14/h1-8,14-15,17-18H,9H2/q-1/t14-,15-/m1/s1
定義日:2023-11-08
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:4-chloranyl-~{N}-[[(3~{S})-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]benzenesulfonamide
XR3
XR3
表記:N-[[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide
組成式:C14 H13 B N2 O6 S
SMILES:O[B-]1O[CH](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O)c3ccccc13
InChi:InChI=1S/C14H14BN2O6S/c18-15-13-4-2-1-3-12(13)14(23-15)9-16-24(21,22)11-7-5-10(6-8-11)17(19)20/h1-8,14-16,18H,9H2/q-1/t14-,15-/m1/s1
定義日:2023-11-08
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:~{N}-[[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide
XR9
XR9
表記:(9S)-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile
組成式:C8 H6 B N O2
SMILES:O[B-]1O[CH](C#N)c2ccccc12
InChi:InChI=1S/C8H7BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8-9,11H/q-1/t8-,9-/m1/s1
定義日:2023-11-08
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:(9~{S})-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile
XSH
XSH
表記:~{N}-[(2~{R})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide
組成式:C21 H26 N6 O3
SMILES:CC(=O)N[CH](CC#C)C(=O)N1CCC(CC1)COc2cccc3nc(N)nc(N)c23
InChi:InChI=1S/C21H26N6O3/c1-3-5-16(24-13(2)28)20(29)27-10-8-14(9-11-27)12-30-17-7-4-6-15-18(17)19(22)26-21(23)25-15/h1,4,6-7,14,16H,5,8-12H2,2H3,(H,24,28)(H4,22,23,25,26)/t16-/m1/s1
定義日:2023-11-09
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:~{N}-[(2~{R})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide
XTQ
XTQ
表記:2-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-one
組成式:C20 H23 N3 O
SMILES:CC(C)C[CH](CN)N1C=Cc2c(cccc2c3cccnc3)C1=O
InChi:InChI=1S/C20H23N3O/c1-14(2)11-16(12-21)23-10-8-18-17(15-5-4-9-22-13-15)6-3-7-19(18)20(23)24/h3-10,13-14,16H,11-12,21H2,1-2H3
定義日:2023-11-10
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:2-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-one
XWD
XWD
表記:4-[3-(4-fluoranyl-2~{H}-indazol-7-yl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)azepan-2-one
組成式:
SMILES:Fc1ccc(cc1)N2CCC[CH](CC2=O)c3onc(n3)c4ccc(F)c5c[nH]nc45
InChi:InChI=1S/C21H17F2N5O2/c22-13-3-5-14(6-4-13)28-9-1-2-12(10-18(28)29)21-25-20(27-30-21)15-7-8-17(23)16-11-24-26-19(15)16/h3-8,11-12H,1-2,9-10H2,(H,24,26)/t12-/m1/s1
定義日:2023-11-14
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:4-[3-(4-fluoranyl-2~{H}-indazol-7-yl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)azepan-2-one
R5B
R5B
表記:RUTHENIUM WIRE WC5
組成式:C45 H61 N7 O Ru
SMILES:O(c1cccc(N(C)C)c1)CCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10
InChi:InChI=1S/C25H27N3O.C10H18N2.C10H16N2.Ru/c1-28(2)21-10-6-11-22(18-21)29-17-5-3-4-8-19-14-16-27-25-23(19)13-12-20-9-7-15-26-24(20)25
別名:BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
定義日:2006-02-21
最終更新日:2024-11-13
識別子（ID）:[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[5-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)pentyl]oxy}-N,N-dimethylanilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium
X56
X56
表記:Cefazolin
組成式:C14 H14 N8 O4 S3
SMILES:Cc1sc(SCC2=C(N3[CH](SC2)[CH](NC(=O)Cn4cnnn4)C3=O)C(O)=O)nn1
InChi:InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
定義日:2023-10-30
最終更新日:2024-11-13
公開日:2024-08-07
識別子（ID）:(6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxidanylidene-7-[2-(1,2,3,4-tetrazol-1-yl)ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
VBU
VBU
表記:Clozapine
組成式:C18 H19 Cl N4
SMILES:CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
InChi:InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)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
別名:3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
定義日:2023-07-14
最終更新日:2024-11-12
公開日:2024-03-20
識別子（ID）:3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
Y53
Y53
表記:Branaplam
組成式:C22 H27 N5 O2
SMILES:CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4
InChi:InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)
別名:5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
定義日:2023-11-21
最終更新日:2024-11-11
公開日:2024-03-06
識別子（ID）:5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
A1D5A
A1D5A
表記:Cloprostenol
組成式:C22 H29 Cl O6
SMILES:O[CH](COc1cccc(Cl)c1)C=C[CH]2[CH](O)C[CH](O)[CH]2CC=CCCCC(O)=O
InChi:InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
定義日:2023-12-28
最終更新日:2024-11-11
公開日:2024-02-28
識別子（ID）:(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E},3~{R})-4-(3-chloranylphenoxy)-3-oxidanyl-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid
YKQ
YKQ
表記:Abivertinib
組成式:C26 H26 F N7 O2
SMILES:CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5cccc(NC(=O)C=C)c5)n3)cc2F
InChi:InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)
別名:~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
定義日:2023-12-05
最終更新日:2024-11-11
公開日:2024-10-30
識別子（ID）:~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
A1D8Y
A1D8Y
表記:GSK-1292263
組成式:C23 H28 N4 O4 S
SMILES:CC(C)c1noc(n1)N2CCC(CC2)COc3ccc(nc3)c4ccc(cc4)[S](C)(=O)=O
InChi:InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3
定義日:2024-06-07
最終更新日:2024-11-11
公開日:2024-06-19
識別子（ID）:5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
YMN
YMN
表記:Iobenguane
組成式:C8 H10 I N3
SMILES:NC(=N)NCc1cccc(I)c1
InChi:InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)
別名:1-[(3-iodanylphenyl)methyl]guanidine
定義日:2023-12-06
最終更新日:2024-11-11
公開日:2024-06-26
識別子（ID）:1-[(3-iodanylphenyl)methyl]guanidine
Y9J
Y9J
表記:Treprostinil
組成式:C23 H34 O5
SMILES:CCCCC[CH](O)CC[CH]1[CH](O)C[CH]2Cc3c(C[CH]12)cccc3OCC(O)=O
InChi:InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1
別名:2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid
定義日:2023-11-28
最終更新日:2024-11-11
公開日:2024-03-06
識別子（ID）:2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid
YNT
YNT
表記:Radafaxine
組成式:C13 H18 Cl N O2
SMILES:C[CH]1NC(C)(C)CO[C]1(O)c2cccc(Cl)c2
InChi:InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
別名:(2~{S},3~{S})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholin-2-ol
定義日:2023-12-07
最終更新日:2024-11-11
公開日:2024-07-10
識別子（ID）:(2~{S},3~{S})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholin-2-ol

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件を2025-07-09に公開中

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