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73Y
73Y
表記:6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide
組成式:C29 H18 Br N5 O
SMILES:Brc1cnc2[nH]cnc2c1C(=O)N[CH]3c4ccccc4c5c3cccc5c6cnc7ccccc7c6
InChi:InChI=1S/C29H18BrN5O/c30-22-14-32-28-27(33-15-34-28)25(22)29(36)35-26-20-8-3-2-7-19(20)24-18(9-5-10-21(24)26)17-12-16-6-1-4-11-23(16)31-13-17/h1-15,26H,(H,35,36)(H,32,33,34)/t26-/m1/s1
定義日:2016-08-22
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide
75Q
75Q
表記:1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
組成式:C23 H24 Cl2 N4 O
SMILES:C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4ccc(C)nc4C
InChi:InChI=1S/C23H24Cl2N4O/c1-15-3-4-18(16(2)28-15)14-30-23-20(24)11-19(12-21(23)25)17-5-6-27-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3
定義日:2016-09-02
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
75R
75R
表記:1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
組成式:C23 H24 Cl2 N4 O
SMILES:C1N(CCNC1)c2cc(ccn2)c3cc(Cl)c(c(c3)Cl)OCc4c(C)ccnc4C
InChi:InChI=1S/C23H24Cl2N4O/c1-15-3-5-27-16(2)19(15)14-30-23-20(24)11-18(12-21(23)25)17-4-6-28-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3
定義日:2016-09-02
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
75S
75S
表記:1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
組成式:C22 H22 Cl2 N4 O
SMILES:C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4cccnc4C
InChi:InChI=1S/C22H22Cl2N4O/c1-15-17(3-2-5-26-15)14-29-22-19(23)11-18(12-20(22)24)16-4-6-27-21(13-16)28-9-7-25-8-10-28/h2-6,11-13,25H,7-10,14H2,1H3
定義日:2016-09-02
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
75T
75T
表記:2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine
組成式:C24 H26 N2 O
SMILES:C1CNCCC1c2cc(ccc2)c3ccc(cc3)OCc4c(nccc4)C
InChi:InChI=1S/C24H26N2O/c1-18-23(6-3-13-26-18)17-27-24-9-7-19(8-10-24)21-4-2-5-22(16-21)20-11-14-25-15-12-20/h2-10,13,16,20,25H,11-12,14-15,17H2,1H3
定義日:2016-09-02
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine
JR4
JR4
表記:~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide
組成式:C17 H18 F N3 O3 S
SMILES:CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc3ccc(F)cc3
InChi:InChI=1S/C17H18FN3O3S/c1-11-8-14-15(21(3)17(22)20(14)2)9-16(11)25(23,24)19-10-12-4-6-13(18)7-5-12/h4-9,19H,10H2,1-3H3
定義日:2017-08-16
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide
JR5
JR5
表記:(2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide
組成式:C18 H21 F N4 O3 S
SMILES:Cn1nc2CCCc2c1NC(=O)[CH]3CCCN3[S](=O)(=O)c4ccc(F)cc4
InChi:InChI=1S/C18H21FN4O3S/c1-22-17(14-4-2-5-15(14)21-22)20-18(24)16-6-3-11-23(16)27(25,26)13-9-7-12(19)8-10-13/h7-10,16H,2-6,11H2,1H3,(H,20,24)/t16-/m0/s1
定義日:2017-08-16
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:(2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide
JR6
JR6
表記:2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide
組成式:C16 H19 N3 O2 S
SMILES:COc1ccc(SCC(=O)Nc2n(C)nc3CCCc23)cc1
InChi:InChI=1S/C16H19N3O2S/c1-19-16(13-4-3-5-14(13)18-19)17-15(20)10-22-12-8-6-11(21-2)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,17,20)
定義日:2017-08-16
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide
7XL
7XL
表記:[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic acid
組成式:C11 H19 N3 O11 P2
SMILES:NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)CCO)[CH](O)[CH]2O
InChi:InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/t6-,8-,9-,10-/m1/s1
定義日:2017-02-06
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic acid
9JE
9JE
表記:pentane-1,5-diol
組成式:C5 H12 O2
SMILES:OCCCCCO
InChi:InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
定義日:2017-05-25
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:pentane-1,5-diol
9W6
9W6
表記:ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate
組成式:C15 H12 N4 O4 S2
SMILES:N(C(OCC)=O)C(=O)c1ccsc1NC(c3sc2ccncc2n3)=O
InChi:InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)
定義日:2017-06-05
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate
MSW
MSW
表記:[(1S)-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid
組成式:C13 H20 N O5 P
SMILES:CCC[P](O)(=O)O[CH](CNC(=O)OC)c1ccccc1
InChi:InChI=1S/C13H20NO5P/c1-3-9-20(16,17)19-12(10-14-13(15)18-2)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,14,15)(H,16,17)/t12-/m1/s1
定義日:2016-09-06
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:[(1~{S})-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid
A1Y
A1Y
表記:4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile
組成式:C12 H15 N3 O
SMILES:N2(c1c(C#N)c(C)cc(C)n1)CCOCC2
InChi:InChI=1S/C12H15N3O/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3
定義日:2017-07-05
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile
A2J
A2J
表記:3-(trifluoromethyl)quinoxalin-2(1H)-one
組成式:C9 H5 F3 N2 O
SMILES:c21c(cccc1)NC(=O)C(=N2)C(F)(F)F
InChi:InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)
定義日:2017-07-05
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:3-(trifluoromethyl)quinoxalin-2(1H)-one
A3J
A3J
表記:2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
組成式:C16 H17 F3 N4 O
SMILES:N#Cc1c(c2nc(cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O
InChi:InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3/t15-/m0/s1
定義日:2017-07-05
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
A4G
A4G
表記:[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
組成式:C13 H18 N4 O
SMILES:n2c1ncc(C)c1c(nc2)N3CCCC(CO)C3
InChi:InChI=1S/C13H18N4O/c1-9-5-14-12-11(9)13(16-8-15-12)17-4-2-3-10(6-17)7-18/h5,8,10,18H,2-4,6-7H2,1H3,(H,14,15,16)/t10-/m1/s1
定義日:2017-07-05
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
A4J
A4J
表記:6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
組成式:C16 H19 F3 N4 O3
SMILES:N1(CC(C(O)C1)O)c2nc(c(c(c2)C(F)(F)F)C#N)N3CCC(C)(C3)O
InChi:InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
定義日:2017-07-05
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
5XQ
5XQ
表記:~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
組成式:C16 H16 N4 O2 S2
SMILES:COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C
InChi:InChI=1S/C16H16N4O2S2/c1-9-14(24-16(17-9)18-10(2)21)12-8-23-15(20-12)19-11-6-4-5-7-13(11)22-3/h4-8H,1-3H3,(H,19,20)(H,17,18,21)
定義日:2015-12-22
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
BUU
BUU
表記:(2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid
組成式:C16 H16 N2 O6
SMILES:N[CH](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1)C(O)=O
InChi:InChI=1S/C16H16N2O6/c17-12(16(20)21)7-10-5-6-14(19)15(8-10)24-9-11-3-1-2-4-13(11)18(22)23/h1-6,8,12,19H,7,9,17H2,(H,20,21)/t12-/m0/s1
定義日:2016-06-04
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:(2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid
SGT
SGT
表記:2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione
組成式:C10 H16 N5 O12 P3 S
SMILES:P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)n2cnc3C(=S)NC(=Nc23)N)(O)=O
InChi:InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(31)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,31)/t4-,5+,6+/m0/s1
定義日:2017-08-03
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione
8VH
8VH
表記:1,3-dimethylbenzene
組成式:C8 H10
SMILES:Cc1cccc(C)c1
InChi:InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
定義日:2017-03-13
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:1,3-dimethylbenzene
8WH
8WH
表記:3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
組成式:C23 H21 N5 O4
SMILES:OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
InChi:InChI=1S/C23H21N5O4/c29-20-12-21(27-7-9-32-10-8-27)24-22-17(5-2-6-18(20)22)19-14-28(26-25-19)13-15-3-1-4-16(11-15)23(30)31/h1-6,11,14H,7-10,12-13H2,(H,30,31)
定義日:2017-03-17
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
GF5
GF5
表記:(2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
組成式:C12 H20 F N3 O8 S2
SMILES:N[CH](CCC(=O)N[CH](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
InChi:InChI=1S/C12H20FN3O8S2/c13-26(23,24)4-3-25-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
定義日:2017-08-01
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:(2~{S})-2-azanyl-5-[[(2~{R})-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
GW9
GW9
表記:2-chloro-5-nitro-N-phenylbenzamide
組成式:C13 H9 Cl N2 O3
SMILES:O=C(c1cc(ccc1Cl)[N+]([O-])=O)Nc2ccccc2
InChi:InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
定義日:2008-09-18
最終更新日:2017-09-06
識別子（ID）:2-chloro-5-nitro-N-phenylbenzamide
TXG
TXG
表記:(3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
組成式:C34 H44 N4 O7
SMILES:O=C2C(NC(C(NC(=O)C(CCCCCC(O)(O)C1OC1)NC(C3CCCCN23)=O)Cc4ccccc4)=O)Cc5ccccc5
InChi:InChI=1S/C34H44N4O7/c39-30-25(16-8-3-10-18-34(43,44)29-22-45-29)35-32(41)28-17-9-11-19-38(28)33(42)27(21-24-14-6-2-7-15-24)37-31(40)26(36-30)20-23-12-4-1-5-13-23/h1-2,4-7,12-15,25-29,43-44H,3,8-11,16-22H2,(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28+,29-/m0/s1
定義日:2017-04-17
最終更新日:2017-09-01
公開日:2017-09-06
識別子（ID）:(3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

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