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OY6
OY6
表記:~{N}-(2-methoxyphenyl)-4-[[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]benzamide
組成式:C30 H27 N5 O4 S
SMILES:COc1ccccc1NC(=O)c2ccc(NC(=O)N(CCC3=Nc4ccccc4C(=O)N3)Cc5sccc5)cc2
InChi:InChI=1S/C30H27N5O4S/c1-39-26-11-5-4-10-25(26)33-28(36)20-12-14-21(15-13-20)31-30(38)35(19-22-7-6-18-40-22)17-16-27-32-24-9-3-2-8-23(24)29(37)34-27/h2-15,18H,16-17,19H2,1H3,(H,31,38)(H,33,36)(H,32,34,37)
定義日:2022-09-28
最終更新日:2023-10-06
公開日:2023-10-11
識別子（ID）:~{N}-(2-methoxyphenyl)-4-[[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]benzamide
WSN
WSN
表記:N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide
組成式:C26 H28 F2 N4 O4
SMILES:O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCc2ccc(F)cc2F)cc1
InChi:InChI=1S/C26H28F2N4O4/c27-18-6-3-16(21(28)12-18)15-36-20-7-4-17(5-8-20)26(9-10-26)25(35)32-11-1-2-22(32)24(34)31-19(14-29)13-23(30)33/h3-8,12,14,19,22,29H,1-2,9-11,13,15H2,(H2,30,33)(H,31,34)/b29-14-/t19-,22-/m0/s1
定義日:2022-10-17
最終更新日:2023-10-06
公開日:2023-10-11
識別子（ID）:N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide
X5K
X5K
表記:N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
組成式:C48 H69 N13 O5 S
SMILES:Cc1n(C)nc(C)c1CN(C)c1nc(nc(n1)N(C)CCC(=O)NC1CC1)N1CCC(CC1)CCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(cc1)c1scnc1C)C(C)(C)C
InChi:InChI=1S/C48H69N13O5S/c1-29-37(31(3)59(9)56-29)27-58(8)46-53-45(57(7)21-20-40(64)51-35-15-16-35)54-47(55-46)60-22-18-32(19-23-60)12-17-39(63)52-42(48(4,5)6)44(66)61-26-36(62)24-38(61)43(65)49-25-33-10-13-34(14-11-33)41-30(2)50-28-67-41/h10-11,13-14,28,32,35-36,38,42,62H,12,15-27H2,1-9H3,(H,49,65)(H,51,64)(H,52,63)/t36-,38+,42-/m1/s1
定義日:2022-10-28
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
N39
N39
表記:O1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-tricarboxylate
組成式:C31 H36 N2 O8 S
SMILES:CCOC(=O)C1=CC[C](N([CH]1C(=O)OC(C)(C)C)[S](=O)(=O)c2ccc(C)cc2)(C(=O)OC)c3cc4ccccc4n3C
InChi:InChI=1S/C31H36N2O8S/c1-8-40-27(34)23-17-18-31(29(36)39-7,25-19-21-11-9-10-12-24(21)32(25)6)33(26(23)28(35)41-30(3,4)5)42(37,38)22-15-13-20(2)14-16-22/h9-17,19,26H,8,18H2,1-7H3/t26-,31+/m0/s1
別名:3-formyl rifamycin SV
定義日:2022-08-11
最終更新日:2023-09-23
公開日:2022-08-24
識別子（ID）:~{O}2-~{tert}-butyl ~{O}3-ethyl ~{O}6-methyl (2~{S},6~{R})-6-(1-methylindol-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyridine-2,3,6-tricarboxylate
N9O
N9O
表記:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(dimethylamino)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide
組成式:C26 H31 N5 O4 S
SMILES:CN(C)c1ccc2C(=O)N(CCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)C(=O)c5cccc1c25
InChi:InChI=1S/C26H31N5O4S/c1-30(2)19-11-10-17-22-15(19)6-5-7-16(22)24(33)31(25(17)34)13-12-27-21(32)9-4-3-8-20-23-18(14-36-20)28-26(35)29-23/h5-7,10-11,18,20,23H,3-4,8-9,12-14H2,1-2H3,(H,27,32)(H2,28,29,35)/t18-,20-,23-/m0/s1
定義日:2022-08-15
最終更新日:2023-09-23
公開日:2022-08-31
識別子（ID）:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(dimethylamino)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide
U40
U40
表記:8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
組成式:C29 H30 N4 O3
SMILES:O=C1NC(=O)C2(CCN(CC2)C(=O)c3cc(nc4ccccc34)c5ccc(cc5)C6CCCCC6)N1
InChi:InChI=1S/C29H30N4O3/c34-26(33-16-14-29(15-17-33)27(35)31-28(36)32-29)23-18-25(30-24-9-5-4-8-22(23)24)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h4-5,8-13,18-19H,1-3,6-7,14-17H2,(H2,31,32,35,36)
定義日:2023-01-24
最終更新日:2023-09-22
公開日:2023-09-27
識別子（ID）:8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
U9F
U9F
表記:{3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron
組成式:C47 H46 B F3 I N9 O7
SMILES:F[B-]1(F)[N+]=2C(=Cc3ccc(c4ccc[NH]4)n31)C=CC=2CCC(=O)NCCOCCOCCC(=O)Nc1cccc(c1)N1C2=C(C)C(=O)N(C)C(Nc3ccc(I)cc3F)=C2C(=O)N(C1=O)C1CC1
InChi:InChI=1S/C47H46BF3IN9O7/c1-28-43-42(44(57(2)45(28)64)56-37-15-8-29(52)25-36(37)49)46(65)59(31-9-10-31)47(66)58(43)33-6-3-5-30(26-33)55-41(63)18-21-67-23-24-68-22-20-54-40(62)17-14-32-11-12-34-27-35-13-16-39(38-7-4-19-53-38)61(35)48(50,51)60(32)34/h3-8,11-13,15-16,19,25-27,31,53,56H,9-10,14,17-18,20-24H2,1-2H3,(H,54,62)(H,55,63)
定義日:2023-08-30
最終更新日:2023-09-22
公開日:2023-09-27
識別子（ID）:{3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron
IER
IER
表記:3-[8-azanyl-1-(4-ethoxy-8-fluoranyl-2-phenyl-quinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutan-1-ol
組成式:C28 H26 F N5 O2
SMILES:CCOc1cc(nc2c(F)c(ccc12)c3nc([CH]4C[C](C)(O)C4)n5ccnc(N)c35)c6ccccc6
InChi:InChI=1S/C28H26FN5O2/c1-3-36-21-13-20(16-7-5-4-6-8-16)32-23-18(21)9-10-19(22(23)29)24-25-26(30)31-11-12-34(25)27(33-24)17-14-28(2,35)15-17/h4-13,17,35H,3,14-15H2,1-2H3,(H2,30,31)/t17-,28+
別名:A156
定義日:2023-07-28
最終更新日:2023-09-15
公開日:2023-09-20
識別子（ID）:3-[8-azanyl-1-(4-ethoxy-8-fluoranyl-2-phenyl-quinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutan-1-ol
IVB
IVB
表記:nalfurafine
組成式:C28 H32 N2 O5
SMILES:CN([CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[C]2(CCN3CC6CC6)c45)C(=O)C=Cc7cocc7
InChi:InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
別名:~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-propanamide
定義日:2022-07-19
最終更新日:2023-09-15
公開日:2023-04-12
識別子（ID）:(~{E})-~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-prop-2-enamide
K9U
K9U
表記:(2S)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1H-quinolin-4-yl)carbonyl]-N-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide
組成式:C24 H21 Cl2 F3 N4 O3
SMILES:FC(F)(F)CCNC(=O)[CH]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23)c4ccc(Cl)c(Cl)c4
InChi:InChI=1S/C24H21Cl2F3N4O3/c25-17-6-5-14(11-18(17)26)32-9-10-33(20(13-32)22(35)30-8-7-24(27,28)29)23(36)16-12-21(34)31-19-4-2-1-3-15(16)19/h1-6,11-12,20H,7-10,13H2,(H,30,35)(H,31,34)/t20-/m0/s1
定義日:2022-09-14
最終更新日:2023-09-08
公開日:2023-09-13
識別子（ID）:(2~{S})-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1~{H}-quinolin-4-yl)carbonyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide
T9C
T9C
表記:(S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid
組成式:C26 H19 N3 O6
SMILES:Cc1ccc2c(NC(=O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1
InChi:InChI=1S/C26H19N3O6/c1-13-2-6-19-21(8-13)29-25(35)26(19,16-11-27-28-12-16)20-10-14(4-7-22(20)30)17-5-3-15(23(31)32)9-18(17)24(33)34/h2-12,30H,1H3,(H,27,28)(H,29,35)(H,31,32)(H,33,34)/t26-/m1/s1
別名:4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid
定義日:2023-01-04
最終更新日:2023-09-08
公開日:2023-09-13
識別子（ID）:4-[3-[(3~{S})-6-methyl-2-oxidanylidene-3-(1~{H}-pyrazol-4-yl)-1~{H}-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid
7U5
7U5
表記:N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
組成式:C32 H28 N6 O2
SMILES:CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
InChi:InChI=1S/C32H28N6O2/c1-4-33-32(40)30(38-31(39)25-12-14-27-29(19-25)37-21(3)20(2)36-27)18-23-8-5-22(6-9-23)7-10-24-11-13-26-28(17-24)35-16-15-34-26/h5-6,8-9,11-17,19,30H,4,18H2,1-3H3,(H,33,40)(H,38,39)/t30-/m1/s1
定義日:2023-03-10
最終更新日:2023-09-08
公開日:2023-09-13
識別子（ID）:~{N}-[(2~{R})-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
L2V
L2V
表記:N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
組成式:C32 H28 N6 O2
SMILES:CCNC(=O)[CH](Cc1cccc(c1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
InChi:InChI=1S/C32H28N6O2/c1-4-33-32(40)30(38-31(39)25-11-13-27-29(19-25)37-21(3)20(2)36-27)18-24-7-5-6-22(16-24)8-9-23-10-12-26-28(17-23)35-15-14-34-26/h5-7,10-17,19,30H,4,18H2,1-3H3,(H,33,40)(H,38,39)/t30-/m1/s1
定義日:2023-08-21
最終更新日:2023-09-01
公開日:2023-09-06
識別子（ID）:~{N}-[(2~{R})-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
O6X
O6X
表記:~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide
組成式:C22 H22 F3 N5 O5
SMILES:COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[CH](O)C(F)(F)F
InChi:InChI=1S/C22H22F3N5O5/c1-34-18-10-16-13(11-30(28-16)12-19(31)29-5-7-35-8-6-29)9-17(18)27-21(33)15-4-2-3-14(26-15)20(32)22(23,24)25/h2-4,9-11,20,32H,5-8,12H2,1H3,(H,27,33)/t20-/m1/s1
定義日:2022-08-30
最終更新日:2023-09-01
公開日:2023-09-06
識別子（ID）:~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide
7TZ
7TZ
表記:N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
組成式:C32 H28 N6 O2
SMILES:CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
InChi:InChI=1S/C32H28N6O2/c1-4-33-32(40)30(38-31(39)25-12-14-27-29(19-25)37-21(3)20(2)36-27)18-23-8-5-22(6-9-23)7-10-24-11-13-26-28(17-24)35-16-15-34-26/h5-6,8-9,11-17,19,30H,4,18H2,1-3H3,(H,33,40)(H,38,39)/t30-/m0/s1
定義日:2023-03-10
最終更新日:2023-08-25
公開日:2023-08-30
識別子（ID）:~{N}-[(2~{S})-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
0IH
0IH
表記:(2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid
組成式:C29 H20 Cl2 N6 O3 S
SMILES:OC(=O)[CH](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6
InChi:InChI=1S/C29H20Cl2N6O3S/c30-19-8-5-16(6-9-19)13-18(29(39)40)15-37-27(24-11-12-25(31)41-24)32-23-10-7-17(14-22(23)28(37)38)20-3-1-2-4-21(20)26-33-35-36-34-26/h1-12,14,18H,13,15H2,(H,39,40)(H,33,34,35,36)/t18-/m1/s1
定義日:2022-10-03
最終更新日:2023-08-18
公開日:2023-08-23
識別子（ID）:(2~{R})-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid
USF
USF
表記:2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one
組成式:C27 H29 F N8 O2
SMILES:CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cnc6OCCNc6c5C)nn2CC1=O
InChi:InChI=1S/C27H29FN8O2/c1-14(2)35-6-4-17-10-22(34-36(17)13-23(35)37)33-21-9-16-8-18(24(28)25(29)20(16)12-31-21)19-11-32-27-26(15(19)3)30-5-7-38-27/h8-12,14,30H,4-7,13,29H2,1-3H3,(H,31,33,34)
別名:2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one
定義日:2023-02-10
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one
YHG
YHG
表記:(3~{S})-~{N}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide
組成式:C29 H40 N8 O2
SMILES:Cn1ncc2c(cc(C)nc12)N3CCc4n(CC56CCC(CC5)(CC6)NC(=O)[CH]7COCCN7)nc(C)c4C3
InChi:InChI=1S/C29H40N8O2/c1-19-14-25(21-15-31-35(3)26(21)32-19)36-12-4-24-22(16-36)20(2)34-37(24)18-28-5-8-29(9-6-28,10-7-28)33-27(38)23-17-39-13-11-30-23/h14-15,23,30H,4-13,16-18H2,1-3H3,(H,33,38)/t23-,28-,29+/m0/s1
定義日:2023-06-16
最終更新日:2023-08-11
公開日:2023-08-16
識別子（ID）:(3~{S})-~{N}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide
U3B
U3B
表記:Omadacycline
組成式:C29 H40 N4 O7
SMILES:CN(C)[CH]1[CH]2C[CH]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C
InChi:InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1
別名:Omadacycline
定義日:2023-01-24
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:(4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{R})-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12~{a}-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide
P8F
P8F
表記:Pentacycline
組成式:C29 H30 F N3 O7
SMILES:CN(C)[CH]1[CH]2C[CH]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O
InChi:InChI=1S/C29H30FN3O7/c1-32(2)22-18-8-15-7-14-6-13-4-3-12(9-33-10-16(30)11-33)5-17(13)23(34)19(14)24(35)20(15)26(37)29(18,40)27(38)21(25(22)36)28(31)39/h3-6,15-16,18,22,34,36-37,40H,7-11H2,1-2H3,(H2,31,39)/t15-,18-,22-,29-/m0/s1
別名:(4S,4aS,5aR,14aS)-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14a-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
定義日:2023-02-09
最終更新日:2023-07-25
公開日:2023-07-26
識別子（ID）:(4~{S},4~{a}~{S},5~{a}~{R},14~{a}~{S})-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14~{a}-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4~{a},5,5~{a},6-tetrahydro-4~{H}-pentacene-2-carboxamide
YHB
YHB
表記:N-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
組成式:C43 H50 N10 O5 S
SMILES:Cc1ncsc1c1ccc(cc1)C(C)NC(=O)C1CC(O)CN1C(=O)C(NC(=O)c1ccnc(c1)N1CCN(CC1)c1cc(nnc1N)c1ccccc1O)C(C)(C)C
InChi:InChI=1S/C43H50N10O5S/c1-25(27-10-12-28(13-11-27)37-26(2)46-24-59-37)47-41(57)34-21-30(54)23-53(34)42(58)38(43(3,4)5)48-40(56)29-14-15-45-36(20-29)52-18-16-51(17-19-52)33-22-32(49-50-39(33)44)31-8-6-7-9-35(31)55/h6-15,20,22,24-25,30,34,38,54-55H,16-19,21,23H2,1-5H3,(H2,44,50)(H,47,57)(H,48,56)/t25-,30+,34-,38+/m0/s1
定義日:2023-02-03
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:N-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
X5T
X5T
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
組成式:C37 H49 N9 O16 P2
SMILES:COCCO[CH]1CC[CH](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4)[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[CH](O)[CH]5O
InChi:InChI=1S/C37H49N9O16P2/c1-44-25-8-3-19(11-23(25)24(12-28(44)47)43-21-4-6-22(7-5-21)57-10-9-56-2)20-13-42-46(14-20)37-33(51)31(49)27(61-37)16-59-64(54,55)62-63(52,53)58-15-26-30(48)32(50)36(60-26)45-18-41-29-34(38)39-17-40-35(29)45/h3,8,11-14,17-18,21-22,26-27,30-33,36-37,43,48-51H,4-7,9-10,15-16H2,1-2H3,(H,52,53)(H,54,55)(H2,38,39,40)/t21-,22-,26-,27-,30-,31-,32-,33-,36-,37-/m1/s1
定義日:2023-06-01
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
O5F
O5F
表記:(2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
組成式:C34 H31 N5 O2
SMILES:CC(NC(=O)c1cccc2nc(c3cncc4ccccc43)n(CCCC(=O)NC)c12)c1cc2ccccc2cc1
InChi:InChI=1S/C34H31N5O2/c1-22(24-17-16-23-9-3-4-10-25(23)19-24)37-34(41)28-13-7-14-30-32(28)39(18-8-15-31(40)35-2)33(38-30)29-21-36-20-26-11-5-6-12-27(26)29/h3-7,9-14,16-17,19-22H,8,15,18H2,1-2H3,(H,35,40)(H,37,41)/t22-/m0/s1
定義日:2022-04-22
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:(2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
O5O
O5O
表記:(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
組成式:C34 H32 F3 N5 O2
SMILES:FC(F)(F)c1ccc(cc1)C(CCC)NC(=O)c1cccc2nc(c3cncc4ccccc43)n(c12)C1CC(C1)C(=O)NC
InChi:InChI=1S/C34H32F3N5O2/c1-3-7-28(20-12-14-23(15-13-20)34(35,36)37)41-33(44)26-10-6-11-29-30(26)42(24-16-22(17-24)32(43)38-2)31(40-29)27-19-39-18-21-8-4-5-9-25(21)27/h4-6,8-15,18-19,22,24,28H,3,7,16-17H2,1-2H3,(H,38,43)(H,41,44)/t22-,24+,28-/m0/s1
定義日:2022-04-22
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
O69
O69
表記:(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
組成式:C35 H31 N5 O2
SMILES:CNC(=O)C1CC(C1)n1c2c(cccc2nc1c1cncc2ccccc21)C(=O)NC(C)c1cc2ccccc2cc1
InChi:InChI=1S/C35H31N5O2/c1-21(23-15-14-22-8-3-4-9-24(22)16-23)38-35(42)29-12-7-13-31-32(29)40(27-17-26(18-27)34(41)36-2)33(39-31)30-20-37-19-25-10-5-6-11-28(25)30/h3-16,19-21,26-27H,17-18H2,1-2H3,(H,36,41)(H,38,42)/t21-,26-,27+/m0/s1
定義日:2022-04-25
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide

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