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8SC
8SC
表記:3'3'-c-(2'F,2'dA-isonucA)MP
組成式:C20 H23 F N10 O10 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3CO[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]34)n6cnc7c(N)ncnc67
InChi:InChI=1S/C20H23FN10O10P2/c21-11-15-10(39-20(11)31-7-29-13-17(23)25-5-27-19(13)31)3-38-42(32,33)40-14-8(1-36-9(14)2-37-43(34,35)41-15)30-6-28-12-16(22)24-4-26-18(12)30/h4-11,14-15,20H,1-3H2,(H,32,33)(H,34,35)(H2,22,24,26)(H2,23,25,27)/t8-,9-,10-,11-,14+,15-,20-/m1/s1
別名:9-[(1R,6R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-9-yl]purin-6-amine
定義日:2021-10-29
最終更新日:2022-08-22
公開日:2022-06-15
識別子（ID）:9-[(1~{R},6~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-9-yl]purin-6-amine
8TF
8TF
表記:2,4-bis[(E)-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione
組成式:C30 H34 N2 O2
SMILES:CCN1c2ccccc2C(C)(C)C1=C[CH]3C(=O)[CH](C=C4N(CC)c5ccccc5C4(C)C)C3=O
InChi:InChI=1S/C30H34N2O2/c1-7-31-23-15-11-9-13-21(23)29(3,4)25(31)17-19-27(33)20(28(19)34)18-26-30(5,6)22-14-10-12-16-24(22)32(26)8-2/h9-20H,7-8H2,1-6H3/b25-17+,26-18+/t19-,20-
別名:Dye with squaraine-scaffold
定義日:2021-10-29
最終更新日:2022-08-22
公開日:2022-06-01
識別子（ID）:2,4-bis[(~{E})-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione
8X6
8X6
表記:4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
組成式:C14 H16 N4 O S
SMILES:NC(=O)N1CCN(CC1)c2scc(n2)c3ccccc3
InChi:InChI=1S/C14H16N4OS/c15-13(19)17-6-8-18(9-7-17)14-16-12(10-20-14)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,15,19)
定義日:2021-11-08
最終更新日:2022-08-22
公開日:2022-02-02
識別子（ID）:4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
8YX
8YX
表記:2-azanyl-4,6-bis(bromanyl)phenol
組成式:C6 H5 Br2 N O
SMILES:Nc1cc(Br)cc(Br)c1O
InChi:InChI=1S/C6H5Br2NO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,9H2
定義日:2021-11-09
最終更新日:2022-08-22
公開日:2022-08-03
識別子（ID）:2-azanyl-4,6-bis(bromanyl)phenol
8ZC
8ZC
表記:2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carboxamide
組成式:C16 H12 F N3 O2
SMILES:NC(=O)c1c(N)c(n2ccccc12)C(=O)c3ccc(F)cc3
InChi:InChI=1S/C16H12FN3O2/c17-10-6-4-9(5-7-10)15(21)14-13(18)12(16(19)22)11-3-1-2-8-20(11)14/h1-8H,18H2,(H2,19,22)
定義日:2021-11-09
最終更新日:2022-08-22
公開日:2022-06-22
識別子（ID）:2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carboxamide
F0R
F0R
表記:1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
組成式:C13 H14 N2 O S
SMILES:Cc1ccccc1NC(=S)NCc2occc2
InChi:InChI=1S/C13H14N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-8H,9H2,1H3,(H2,14,15,17)
定義日:2022-01-18
最終更新日:2022-08-22
公開日:2022-02-09
識別子（ID）:1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
F2L
F2L
表記:~{N}-[2,6-bis(fluoranyl)phenyl]ethanamide
組成式:C8 H7 F2 N O
SMILES:CC(=O)Nc1c(F)cccc1F
InChi:InChI=1S/C8H7F2NO/c1-5(12)11-8-6(9)3-2-4-7(8)10/h2-4H,1H3,(H,11,12)
定義日:2022-01-18
最終更新日:2022-08-22
公開日:2022-02-09
識別子（ID）:~{N}-[2,6-bis(fluoranyl)phenyl]ethanamide
F3I
F3I
表記:(mi2-acetato-O, O')-hexaaquo-dirhodium (II)
組成式:C2 H10 O8 Rh2
SMILES:CC(O[Rh+](O)(O)O)O[Rh+](O)(O)O
InChi:InChI=1S/C2H4O2.6H2O.2Rh/c1-2(3)4
定義日:2022-01-19
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:tris(oxidanyl)-[1-[tris(oxidanyl)rhodiooxy]ethoxy]rhodium
F5I
F5I
表記:cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II)
組成式:C4 H12 O8 Rh2
SMILES:C[CH]1O[Rh+](O)(O)O[CH](C)O[Rh+](O)(O)O1
InChi:InChI=1S/2C2H4O2.4H2O.2Rh/c2*1-2(3)4
定義日:2022-01-19
最終更新日:2022-08-22
公開日:2022-03-02
識別子（ID）:3,7-dimethyl-1,1,5,5-tetrakis(oxidanyl)-2,4,6,8-tetraoxa-1$l^{5},5$l^{5}-dirhodabicyclo[3.3.0]octane
F5T
F5T
表記:cis-bis(mi2-acetato-O, O')-(mi2-trifluoroacetato-O, O')-diaquo-dirhodium (II)
組成式:C6 H11 F3 O8 Rh2
SMILES:C[CH]1O[Rh+]2(O)O[CH](C)O[Rh+](O)(O1)O[CH](O2)C(F)(F)F
InChi:InChI=1S/C2HF3O2.2C2H4O2.2H2O.2Rh/c3-2(4,5)1(6)7
定義日:2022-01-19
最終更新日:2022-08-22
公開日:2022-03-02
識別子（ID）:3,7-dimethyl-1,5-bis(oxidanyl)-10-(trifluoromethyl)-2,4,6,8,9,11-hexaoxa-1$l^{5},5$l^{5}-dirhodatricyclo[3.3.3.0^{1,5}]undecane
F7I
F7I
表記:~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
組成式:C24 H23 N5 O3
SMILES:O=C(NCc1ccccc1)c2ccc3cc2OCCOCCNc4ccn5ncc3c5n4
InChi:InChI=1S/C24H23N5O3/c30-24(26-15-17-4-2-1-3-5-17)19-7-6-18-14-21(19)32-13-12-31-11-9-25-22-8-10-29-23(28-22)20(18)16-27-29/h1-8,10,14,16H,9,11-13,15H2,(H,25,28)(H,26,30)
定義日:2022-01-19
最終更新日:2022-08-22
公開日:2022-02-02
識別子（ID）:~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
F8I
F8I
表記:~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
組成式:C21 H25 N5 O3
SMILES:CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
InChi:InChI=1S/C21H25N5O3/c1-21(2,3)25-20(27)15-5-4-14-12-17(15)29-11-10-28-9-7-22-18-6-8-26-19(24-18)16(14)13-23-26/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,22,24)(H,25,27)
定義日:2022-01-19
最終更新日:2022-08-22
公開日:2022-02-02
識別子（ID）:~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
FIQ
FIQ
表記:6-cyclopropyl-3-methyl-1H-pyrimidine-2,4-dione
組成式:C8 H10 N2 O2
SMILES:CN1C(=O)NC(=CC1=O)C2CC2
InChi:InChI=1S/C8H10N2O2/c1-10-7(11)4-6(5-2-3-5)9-8(10)12/h4-5H,2-3H2,1H3,(H,9,12)
定義日:2022-01-24
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:6-cyclopropyl-3-methyl-1~{H}-pyrimidine-2,4-dione
FNW
FNW
表記:[1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol
組成式:C10 H6 Cl2 F3 N3 O
SMILES:OCc1cn(nn1)c2ccc(Cl)c(c2Cl)C(F)(F)F
InChi:InChI=1S/C10H6Cl2F3N3O/c11-6-1-2-7(9(12)8(6)10(13,14)15)18-3-5(4-19)16-17-18/h1-3,19H,4H2
定義日:2022-01-25
最終更新日:2022-08-22
公開日:2022-05-04
識別子（ID）:[1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol
47I
47I
表記:4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol
組成式:C23 H23 N4 O
SMILES:Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2
InChi:InChI=1S/C23H22N4O/c28-20-8-3-16(4-9-20)18-5-10-21-22(15-18)25-26-23(21)17-1-6-19(7-2-17)27-13-11-24-12-14-27/h1-10,15,24,28H,11-14H2,(H,25,26)/p+1
別名:4-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]phenol (uncharged compound's name)
定義日:2021-06-28
最終更新日:2022-08-22
公開日:2021-12-01
識別子（ID）:4-[3-(4-piperazin-4-ium-1-ylphenyl)-1~{H}-indazol-6-yl]phenol
G41
G41
表記:(2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
組成式:C27 H28 N6 O
SMILES:C[CH](NC(=O)[CH]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2
InChi:InChI=1S/C27H28N6O/c1-18(31-26(34)25-4-2-3-13-29-25)19-5-8-23(9-6-19)32-27-30-17-22-16-21(7-10-24(22)33-27)20-11-14-28-15-12-20/h5-12,14-18,25,29H,2-4,13H2,1H3,(H,31,34)(H,30,32,33)/t18-,25-/m0/s1
定義日:2022-01-27
最終更新日:2022-08-22
公開日:2022-05-04
識別子（ID）:(2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
GE9
GE9
表記:2,3,5-tris(iodanyl)benzamide
組成式:C7 H4 I3 N O
SMILES:NC(=O)c1cc(I)cc(I)c1I
InChi:InChI=1S/C7H4I3NO/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H2,11,12)
定義日:2022-01-31
最終更新日:2022-08-22
公開日:2022-06-01
識別子（ID）:2,3,5-tris(iodanyl)benzamide
DJ8
DJ8
表記:1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea
組成式:C25 H25 Cl N6 O3
SMILES:Cc1cc(Cl)ccc1CNC(=O)Nc2ccc3cc2OCCOCCNc4ccn5ncc3c5n4
InChi:InChI=1S/C25H25ClN6O3/c1-16-12-19(26)4-2-18(16)14-28-25(33)30-21-5-3-17-13-22(21)35-11-10-34-9-7-27-23-6-8-32-24(31-23)20(17)15-29-32/h2-6,8,12-13,15H,7,9-11,14H2,1H3,(H,27,31)(H2,28,30,33)
定義日:2021-12-15
最終更新日:2022-08-22
公開日:2022-01-26
識別子（ID）:1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea
DKE
DKE
表記:FcMaytansine
組成式:C59 H64 Cl N6 O15
SMILES:CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)CCCCc3cn(CCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)[CH2]=C6Oc7cc(O)ccc57)nn3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]1(O)NC(=O)O9
InChi:InChI=1S/C59H64ClN6O15/c1-32-11-9-13-48(77-6)59(75)30-47(79-57(74)62-59)33(2)54-58(3,81-54)49(29-50(69)65(4)43-24-34(23-32)25-46(76-5)53(43)60)80-51(70)14-8-7-12-36-31-66(64-63-36)22-10-21-61-55(71)35-15-18-39(56(72)73)42(26-35)52-40-19-16-37(67)27-44(40)78-45-28-38(68)17-20-41(45)52/h9,11,13,15-20,24-27,31,33,47-49,54,67,75H,7-8,10,12,14,21-23,28-30H2,1-6H3,(H,61,71)(H,62,74)(H,72,73)/b13-9+,32-11+/t33-,47+,48-,49+,54+,58+,59+/m1/s1
定義日:2018-01-22
最終更新日:2022-08-22
公開日:2018-05-30
DO7
DO7
表記:[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
組成式:C7 H14 O8 S
SMILES:CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H14O8S/c1-14-7-6(10)5(9)4(8)3(15-7)2-16(11,12)13/h3-10H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7+/m1/s1
別名:Methylsulfoquinovoside
定義日:2021-12-15
最終更新日:2022-08-22
公開日:2022-04-13
識別子（ID）:[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
H5I
H5I
表記:(4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
組成式:C17 H18 F3 N7 O3
SMILES:C[CH]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F
InChi:InChI=1S/C17H18F3N7O3/c1-9-8-30-16(28)27(9)12-6-11(23-15(24-12)26-2-4-29-5-3-26)10-7-22-14(21)25-13(10)17(18,19)20/h6-7,9H,2-5,8H2,1H3,(H2,21,22,25)/t9-/m0/s1
定義日:2022-02-07
最終更新日:2022-08-22
公開日:2022-05-18
識別子（ID）:(4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
I0F
I0F
表記:2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propanamide
組成式:C18 H23 N3 O6
SMILES:CN(C)c1ccc(cc1)C=C(C#N)C(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
InChi:InChI=1S/C18H23N3O6/c1-21(2)12-5-3-10(4-6-12)7-11(8-19)17(26)20-18-16(25)15(24)14(23)13(9-22)27-18/h3-7,13-16,18,22-25H,9H2,1-2H3,(H,20,26)/b11-7+/t13-,14-,15+,16-,18-/m1/s1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-03-02
識別子（ID）:(~{E})-2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]prop-2-enamide
I0J
I0J
表記:2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one
組成式:C24 H29 N3 O2
SMILES:NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[CH]4CCCO4
InChi:InChI=1S/C24H29N3O2/c25-24-26-22-16-19(11-6-2-5-10-18-8-3-1-4-9-18)13-14-21(22)23(28)27(24)17-20-12-7-15-29-20/h1,3-4,8-9,13-14,16,20H,2,5-7,10-12,15,17H2,(H2,25,26)/t20-/m1/s1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-06-29
識別子（ID）:2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one
I0M
I0M
表記:2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid
組成式:C27 H32 Cl2 N6 O4
SMILES:C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[CH](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
InChi:InChI=1S/C27H30Cl2N6O4/c1-33-4-6-35(7-5-33)27-30-13-23(14-31-27)39-25-9-18(15-34-3-2-22(16-34)38-17-26(36)37)8-24(32-25)19-10-20(28)12-21(29)11-19/h8-14,22H,2-7,15-17H2,1H3,(H,36,37)/p+2/t22-/m0/s1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-13
識別子（ID）:2-[(3~{S})-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid
I0Q
I0Q
表記:(2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate
組成式:C33 H42 Cl2 N7 O4
SMILES:C[CH](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O
InChi:InChI=1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+1/t22-/m1/s1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-20
識別子（ID）:(2~{R})-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate

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件を2024-10-09に公開中

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