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FQB
FQB
表記:8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C27 H33 N7 O
SMILES:CN(C)CCc1ccc(cc1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
InChi:InChI=1S/C27H33N7O/c1-32(2)13-8-20-3-5-22(6-4-20)23-10-15-33(16-11-23)14-9-21-17-31-34(18-21)26-25-24(7-12-28-26)27(35)30-19-29-25/h3-7,12,17-19,23H,8-11,13-16H2,1-2H3,(H,29,30,35)
定義日:2018-07-23
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FQE
FQE
表記:8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C27 H33 N7 O
SMILES:CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
InChi:InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35)
定義日:2018-07-23
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FQH
FQH
表記:8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C24 H23 F3 N6 O
SMILES:FC(F)(F)c1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
InChi:InChI=1S/C24H23F3N6O/c25-24(26,27)19-3-1-2-18(12-19)17-6-10-32(11-7-17)9-5-16-13-31-33(14-16)22-21-20(4-8-28-22)23(34)30-15-29-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,29,30,34)
定義日:2018-07-23
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FQQ
FQQ
表記:8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C24 H25 Cl N6 O
SMILES:CC1(CCN(CCc2cnn(c2)c3nccc4C(=O)NC=Nc34)CC1)c5cccc(Cl)c5
InChi:InChI=1S/C24H25ClN6O/c1-24(18-3-2-4-19(25)13-18)7-11-30(12-8-24)10-6-17-14-29-31(15-17)22-21-20(5-9-26-22)23(32)28-16-27-21/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,27,28,32)
定義日:2018-07-23
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FWZ
FWZ
表記:(2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C49 H58 F N9 O6 S
SMILES:Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2
InChi:InChI=1S/C49H58FN9O6S/c1-30-42(66-29-53-30)33-13-14-34(26-52-45(62)39-24-35(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)16-17-49)41(23-33)65-22-15-31-9-11-32(12-10-31)27-57-18-20-58(21-19-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,35,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t35-,39+,43-/m1/s1
定義日:2018-08-09
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:(2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FX5
FX5
表記:2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol
組成式:C14 H18 N5 O
SMILES:Nc1nnc(cc1N2CC[NH2+]CC2)c3ccccc3O
InChi:InChI=1S/C14H17N5O/c15-14-12(19-7-5-16-6-8-19)9-11(17-18-14)10-3-1-2-4-13(10)20/h1-4,9,16,20H,5-8H2,(H2,15,18)/p+1
定義日:2018-08-10
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol
FX8
FX8
表記:(2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C46 H60 F N9 O8 S
SMILES:Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOCCOCCN5CCN(CC5)c6cc(nnc6N)c7ccccc7O)c2
InChi:InChI=1S/C46H60FN9O8S/c1-29-39(65-28-50-29)30-9-10-31(26-49-42(59)36-24-32(57)27-56(36)43(60)40(45(2,3)4)51-44(61)46(47)11-12-46)38(23-30)64-22-21-63-20-19-62-18-17-54-13-15-55(16-14-54)35-25-34(52-53-41(35)48)33-7-5-6-8-37(33)58/h5-10,23,25,28,32,36,40,57-58H,11-22,24,26-27H2,1-4H3,(H2,48,53)(H,49,59)(H,51,61)/t32-,36+,40-/m1/s1
定義日:2018-08-10
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:(2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
J1H
J1H
表記:[(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
組成式:C44 H48 Cl N6 O7 S2
SMILES:C[N+](C)(CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O
InChi:InChI=1S/C44H47ClN6O7S2/c1-51(2,30-43(52)53)27-22-36(31-59-38-9-4-3-5-10-38)46-41-21-20-39(28-42(41)50(55)56)60(57,58)47-44(54)33-14-18-37(19-15-33)49-25-23-48(24-26-49)29-34-8-6-7-11-40(34)32-12-16-35(45)17-13-32/h3-21,28,36,46H,22-27,29-31H2,1-2H3,(H-,47,52,53,54)/p+1/t36-/m1/s1
定義日:2019-01-11
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:[(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
J1N
J1N
表記:2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid
組成式:C17 H17 N3 O3 S
SMILES:CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc3
InChi:InChI=1S/C17H17N3O3S/c1-2-12-13(10-6-4-3-5-7-10)14-15(18-9-19-16(14)24-12)20-11(8-21)17(22)23/h3-7,9,11,21H,2,8H2,1H3,(H,22,23)(H,18,19,20)/t11-/m1/s1
定義日:2019-01-11
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid
J1Q
J1Q
表記:1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide
組成式:C30 H39 N5 O2
SMILES:CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[CH]3CN
InChi:InChI=1S/C30H39N5O2/c1-4-6-16-33(17-7-5-2)30(37)27-18-22(3)35(32-27)28-15-11-10-14-26(28)29(36)34-21-24-13-9-8-12-23(24)19-25(34)20-31/h8-15,18,25H,4-7,16-17,19-21,31H2,1-3H3/t25-/m0/s1
定義日:2019-01-11
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide
J1T
J1T
表記:4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
組成式:C48 H51 F3 N4 O9 S3
SMILES:COc1cc2OCOc2cc1[CH](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F
InChi:InChI=1S/C48H51F3N4O9S3/c1-61-43-29-45-44(63-32-64-45)28-40(43)41(30-55-20-5-6-21-55)35-13-9-33(10-14-35)34-11-15-36(16-12-34)47(56)53-67(59,60)39-17-18-42(46(27-39)66(57,58)48(49,50)51)52-37(19-22-54-23-25-62-26-24-54)31-65-38-7-3-2-4-8-38/h2-4,7-18,27-29,37,41,52H,5-6,19-26,30-32H2,1H3,(H,53,56)/t37-,41-/m1/s1
定義日:2019-01-11
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
J3E
J3E
表記:7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
組成式:C27 H25 N3 O3
SMILES:Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O
InChi:InChI=1S/C27H25N3O3/c1-16-24(17(2)30-29-16)22-12-6-11-20-21(26(27(31)32)28-25(20)22)13-7-15-33-23-14-5-9-18-8-3-4-10-19(18)23/h3-6,8-12,14,28H,7,13,15H2,1-2H3,(H,29,30)(H,31,32)
定義日:2019-01-17
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
LRV
LRV
表記:(8alpha,9beta,10alpha,13alpha)-13-{[alpha-L-allopyranosyl-(1->2)-[beta-D-mannopyranosyl-(1->3)]-beta-D-allopyranosyl]oxy}kauran-18-oic acid
組成式:C38 H62 O18
SMILES:C7(C(C(C(OC1C(OC(CO)C(C1OC2C(O)C(C(O)C(CO)O2)O)O)OC34CC6(CC3C)C(CC4)C5(C)CCCC(C(O)=O)(C5CC6)C)OC7CO)O)O)O
InChi:InChI=1S/C38H62O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h16-33,39-48H,4-15H2,1-3H3,(H,49,50)/t16-,17-,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
定義日:2019-03-13
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:(8alpha,9beta,10alpha,13alpha)-13-{[alpha-L-allopyranosyl-(1->2)-[beta-D-mannopyranosyl-(1->3)]-beta-D-allopyranosyl]oxy}kauran-18-oic acid
EQ7
EQ7
表記:8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one
組成式:C20 H16 Cl3 N3 O4
SMILES:C(=O)(CC(C)C)C=2C(c1c(ccc(c1NC=2Nc3ccc(cc3Cl)Cl)Cl)N(=O)=O)=O
InChi:InChI=1S/C20H16Cl3N3O4/c1-9(2)7-15(27)17-19(28)16-14(26(29)30)6-4-11(22)18(16)25-20(17)24-13-5-3-10(21)8-12(13)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25,28)
定義日:2018-01-25
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one
L9S
L9S
表記:N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea
組成式:C29 H33 F N8 O2
SMILES:C4N(C(c1cccc(c1)NC(Nc3c(cccc3N2CCCC2)F)=O)CN(C4)c5ncnc6c5ccn6)CCO
InChi:InChI=1S/C29H33FN8O2/c30-23-7-4-8-24(36-11-1-2-12-36)26(23)35-29(40)34-21-6-3-5-20(17-21)25-18-38(14-13-37(25)15-16-39)28-22-9-10-31-27(22)32-19-33-28/h3-10,17,19,25,39H,1-2,11-16,18H2,(H,31,32,33)(H2,34,35,40)/t25-/m0/s1
定義日:2019-02-15
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea
H5V
H5V
表記:7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
組成式:C12 H16 N4 O4
SMILES:OC1C(C(OC1CO)n3c2c(c(ncn2)N)cc3)(C)O
InChi:InChI=1S/C12H16N4O4/c1-12(19)8(18)7(4-17)20-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-19H,4H2,1H3,(H2,13,14,15)/t7-,8-,11-,12-/m1/s1
定義日:2018-06-11
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
H5Y
H5Y
表記:2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
組成式:C23 H27 N5 O4
SMILES:c3(OC)ccc(c1c(cnn1c2cc(C(=O)O)ccn2)C(=O)N(CCN(C)C)CC)cc3
InChi:InChI=1S/C23H27N5O4/c1-5-27(13-12-26(2)3)22(29)19-15-25-28(20-14-17(23(30)31)10-11-24-20)21(19)16-6-8-18(32-4)9-7-16/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,31)
定義日:2018-06-11
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
H61
H61
表記:2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
組成式:C22 H22 N4 O2 S
SMILES:C(=O)(O)c2c1sc(cc1ncc2)c4nc3ccccc3n4CCN5CCCCC5
InChi:InChI=1S/C22H22N4O2S/c27-22(28)15-8-9-23-17-14-19(29-20(15)17)21-24-16-6-2-3-7-18(16)26(21)13-12-25-10-4-1-5-11-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,27,28)
定義日:2018-06-11
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
H67
H67
表記:2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
組成式:C30 H32 N4 O3
SMILES:c4c(c(c2cc(c1ccccc1)ccc2)n(c3cc(C(=O)O)ccn3)n4)C(C)OCCN5CCCCC5
InChi:InChI=1S/C30H32N4O3/c1-22(37-18-17-33-15-6-3-7-16-33)27-21-32-34(28-20-26(30(35)36)13-14-31-28)29(27)25-12-8-11-24(19-25)23-9-4-2-5-10-23/h2,4-5,8-14,19-22H,3,6-7,15-18H2,1H3,(H,35,36)/t22-/m0/s1
定義日:2018-06-11
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
H6A
H6A
表記:2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
組成式:C29 H30 N4 O3
SMILES:C(=O)(O)c1ccnc(c1)n3c(c2ccccc2)c(cn3)C(c4ccccc4)OCCN5CCCCC5
InChi:InChI=1S/C29H30N4O3/c34-29(35)24-14-15-30-26(20-24)33-27(22-10-4-1-5-11-22)25(21-31-33)28(23-12-6-2-7-13-23)36-19-18-32-16-8-3-9-17-32/h1-2,4-7,10-15,20-21,28H,3,8-9,16-19H2,(H,34,35)/t28-/m1/s1
定義日:2018-06-11
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
K4Z
K4Z
表記:3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium
組成式:C58 H74 N22 O10
SMILES:Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[CH]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C
InChi:InChI=1S/C58H72N22O10/c1-72(2)18-11-14-60-47(81)13-16-63-52(84)41-21-34(27-75(41)5)65-54(86)43-23-36(29-77(43)7)67-56(88)45-25-38(31-79(45)9)69-58(90)49-70-46(32-80(49)10)71-50(82)39(59)12-15-62-51(83)40-20-33(26-74(40)4)64-53(85)42-22-35(28-76(42)6)66-55(87)44-24-37(30-78(44)8)68-57(89)48-61-17-19-73(48)3/h17,19-32,39H,11-16,18,59H2,1-10H3,(H,60,81)(H,62,83)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,71,82)/p+2/t39-/m1/s1
定義日:2019-04-24
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium
FNQ
FNQ
表記:8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C28 H27 N7 O
SMILES:O=C1NC=Nc2c1ccnc2n3cc(CCN4CCC(CC4)c5ccc(cc5)c6cccnc6)cn3
InChi:InChI=1S/C28H27N7O/c36-28-25-7-12-30-27(26(25)31-19-32-28)35-18-20(16-33-35)8-13-34-14-9-23(10-15-34)21-3-5-22(6-4-21)24-2-1-11-29-17-24/h1-7,11-12,16-19,23H,8-10,13-15H2,(H,31,32,36)
定義日:2018-07-23
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FO2
FO2
表記:8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C16 H18 N6 O
SMILES:CN1CCC(CC1)c2cnn(c2)c3nccc4C(=O)NC=Nc34
InChi:InChI=1S/C16H18N6O/c1-21-6-3-11(4-7-21)12-8-20-22(9-12)15-14-13(2-5-17-15)16(23)19-10-18-14/h2,5,8-11H,3-4,6-7H2,1H3,(H,18,19,23)
定義日:2018-07-23
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FO8
FO8
表記:8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C29 H35 N7 O2
SMILES:O=C1NC=Nc2c(nccc12)n3cc(CCN4CCC(CC4)c5ccc(CCN6CCOCC6)cc5)cn3
InChi:InChI=1S/C29H35N7O2/c37-29-26-5-10-30-28(27(26)31-21-32-29)36-20-23(19-33-36)7-12-34-13-8-25(9-14-34)24-3-1-22(2-4-24)6-11-35-15-17-38-18-16-35/h1-5,10,19-21,25H,6-9,11-18H2,(H,31,32,37)
定義日:2018-07-23
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FOW
FOW
表記:8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C25 H26 N6 O
SMILES:O=C1NC=Nc2c1ccnc2n3cc(CCN4CCC5(CC4)CCc6ccccc56)cn3
InChi:InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32)
定義日:2018-07-23
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

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