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VAQ
VAQ
表記:4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
組成式:C34 H42 N6 O3
SMILES:Oc1cc(CN2CC3(CCC3)[CH]2C4CC4)ccc1C(=O)NC[C]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6
InChi:InChI=1S/C34H42N6O3/c41-28-16-25(19-40-21-33(12-4-13-33)31(40)26-9-10-26)8-11-27(28)32(42)36-20-34(43)14-5-15-39(22-34)30-17-29(37-23-38-30)35-18-24-6-2-1-3-7-24/h1-3,6-8,11,16-17,23,26,31,41,43H,4-5,9-10,12-15,18-22H2,(H,36,42)(H,35,37,38)/t31-,34+/m0/s1
定義日:2021-05-04
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:4-[[(3~{S})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
VAT
VAT
表記:4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
組成式:C32 H40 N6 O2
SMILES:O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCCC6)C5)cc4
InChi:InChI=1S/C32H40N6O2/c39-30(27-11-9-26(10-12-27)19-37-21-31(22-37)13-4-5-14-31)34-20-32(40)15-6-16-38(23-32)29-17-28(35-24-36-29)33-18-25-7-2-1-3-8-25/h1-3,7-12,17,24,40H,4-6,13-16,18-23H2,(H,34,39)(H,33,35,36)/t32-/m1/s1
定義日:2021-05-04
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
VB2
VB2
表記:4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
組成式:C26 H38 N6 O3
SMILES:CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2
InChi:InChI=1S/C26H38N6O3/c1-25(2)8-11-31(12-9-25)15-19-5-6-20(21(33)13-19)24(34)28-16-26(35)7-4-10-32(17-26)23-14-22(27-3)29-18-30-23/h5-6,13-14,18,33,35H,4,7-12,15-17H2,1-3H3,(H,28,34)(H,27,29,30)/t26-/m0/s1
定義日:2021-05-04
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
VB5
VB5
表記:4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
組成式:C26 H38 N6 O3
SMILES:CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2
InChi:InChI=1S/C26H38N6O3/c1-25(2)8-11-31(12-9-25)15-19-5-6-20(21(33)13-19)24(34)28-16-26(35)7-4-10-32(17-26)23-14-22(27-3)29-18-30-23/h5-6,13-14,18,33,35H,4,7-12,15-17H2,1-3H3,(H,28,34)(H,27,29,30)/t26-/m1/s1
定義日:2021-05-04
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
VB8
VB8
表記:4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
組成式:C33 H44 N6 O2 S
SMILES:CSc1cc(CN2CCC(C)(C)CC2)ccc1C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
InChi:InChI=1S/C33H44N6O2S/c1-32(2)13-16-38(17-14-32)21-26-10-11-27(28(18-26)42-3)31(40)35-22-33(41)12-7-15-39(23-33)30-19-29(36-24-37-30)34-20-25-8-5-4-6-9-25/h4-6,8-11,18-19,24,41H,7,12-17,20-23H2,1-3H3,(H,35,40)(H,34,36,37)/t33-/m1/s1
定義日:2021-05-04
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
0AE
0AE
表記:(3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol
組成式:C37 H47 N6 O
SMILES:CC(C)[CH]1[NH+](Cc2ccc3c(NC[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7
InChi:InChI=1S/C37H46N6O/c1-27(2)35-36(15-7-16-36)24-43(35)22-29-13-14-31-30(19-29)11-6-12-32(31)39-23-37(44)17-8-18-42(25-37)34-20-33(40-26-41-34)38-21-28-9-4-3-5-10-28/h3-6,9-14,19-20,26-27,35,39,44H,7-8,15-18,21-25H2,1-2H3,(H,38,40,41)/p+1/t35-,37+/m0/s1
定義日:2021-06-03
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:(3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol
0BA
0BA
表記:2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
組成式:C29 H38 N6 O3
SMILES:CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4ncnc5[nH]ccc45)CC16CCC6
InChi:InChI=1S/C29H38N6O3/c1-19(2)24-28(8-3-9-28)16-35(24)14-20-5-6-21(23(36)13-20)27(37)31-15-29(38)10-4-12-34(17-29)26-22-7-11-30-25(22)32-18-33-26/h5-7,11,13,18-19,24,36,38H,3-4,8-10,12,14-17H2,1-2H3,(H,31,37)(H,30,32,33)/t24-,29+/m0/s1
定義日:2021-06-03
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
0BH
0BH
表記:N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
組成式:C36 H44 N6 O3 S
SMILES:CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4)CC17CCC7
InChi:InChI=1S/C36H44N6O3S/c1-24(2)33-35(11-4-12-35)21-42(33)19-25-8-9-28(29(43)16-25)34(44)38-20-36(45)13-5-14-41(22-36)32-17-31(39-23-40-32)37-18-26-6-3-7-30-27(26)10-15-46-30/h3,6-10,15-17,23-24,33,43,45H,4-5,11-14,18-22H2,1-2H3,(H,38,44)(H,37,39,40)/t33-,36+/m0/s1
定義日:2021-06-03
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:~{N}-[[(3~{R})-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
JC3
JC3
表記:3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
組成式:C20 H26 N4 O
SMILES:CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C
InChi:InChI=1S/C20H26N4O/c1-23-12-15(14-7-4-3-5-8-14)11-16(13-23)21-20-22-18-10-6-9-17(18)19(25)24(20)2/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
定義日:2021-05-14
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-one
T8W
T8W
表記:4-[[49,50,51,52,53,54,55,56-octahydroxy-11,17,23,29,35,41,47-heptakis[(4-sulfonatophenyl)methyl]-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39,41,43(50),45,47-tetracosaenyl]methyl]benzenesulfonate
組成式:C112 H88 O32 S8
SMILES:Oc1c2Cc3cc(Cc4ccc(cc4)[S]([O-])(=O)=O)cc(Cc5cc(Cc6ccc(cc6)[S]([O-])(=O)=O)cc(Cc7cc(Cc8ccc(cc8)[S]([O-])(=O)=O)cc(Cc9cc(Cc%10ccc(cc%10)[S]([O-])(=O)=O)cc(Cc%11cc(Cc%12ccc(cc%12)[S]([O-])(=O)=O)cc(Cc%13cc(Cc%14ccc(cc%14)[S]([O-])(=O)=O)cc(Cc%15cc(Cc%16ccc(cc%16)[S]([O-])(=O)=O)cc(Cc1cc(Cc%17ccc(cc%17)[S]([O-])(=O)=O)c2)c%15O)c%13O)c%11O)c9O)c7O)c5O)c3O
InChi:InChI=1S/C112H96O32S8/c113-105-81-41-73(33-65-1-17-97(18-2-65)145(121,122)123)42-82(105)58-84-44-75(35-67-5-21-99(22-6-67)147(127,128)129)46-86(107(84)115)60-88-48-77(37-69-9-25-101(26-10-69)149(133,134)135)50-90(109(88)117)62-92-52-79(39-71-13-29-103(30-14-71)151(139,140)141)54-94(111(92)119)64-96-56-80(40-72-15-31-104(32-16-72)152(142,143)144)55-95(112(96)120)63-93-53-78(38-70-11-27-102(28-12-70)150(136,137)138)51-91(110(93)118)61-89-49-76(36-68-7-23-100(24-8-68)148(130,131)132)47-87(108(89)116)59-85-45-74(43-83(57-81)106(85)114)34-66-3-19-98(20-4-66)146(124,125)126/h1-32,41-56,113-120H,33-40,57-64H2,(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,133,134,135)(H,136,137,138)(H,139,140,141)(H,142,143,144)/p-8
別名:p-benzyl-sulfonato-calix[8]arene-PEG pseudorotaxane
定義日:2020-12-18
最終更新日:2021-10-15
公開日:2021-10-20
T8Z
T8Z
表記:2-(1-methyl-1H-1,2,3-triazol-5-yl)-5-((2-(pyridin-4-yl)pyrrolidin-1-yl)methyl)-1H-benzo[d]imidazole
組成式:C20 H21 N7
SMILES:Cn1nncc1c2[nH]c3cc(CN4CCC[CH]4c5ccncc5)ccc3n2
InChi:InChI=1S/C20H21N7/c1-26-19(12-22-25-26)20-23-16-5-4-14(11-17(16)24-20)13-27-10-2-3-18(27)15-6-8-21-9-7-15/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,23,24)/t18-/m0/s1
別名:2-(3-methyl-1,2,3-triazol-4-yl)-6-[[(2~{S})-2-pyridin-4-ylpyrrolidin-1-yl]methyl]-1~{H}-benzimidazole
定義日:2020-12-18
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:2-(3-methyl-1,2,3-triazol-4-yl)-6-[[(2~{S})-2-pyridin-4-ylpyrrolidin-1-yl]methyl]-1~{H}-benzimidazole
V0K
V0K
表記:1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide
組成式:C34 H26 F2 N6 O4
SMILES:CC1=CC=C(C(=O)N[CH](C(=O)Nc2ccc3NC(=O)C(=Cc4[nH]cnc4)c3c2)c5ccccc5)C(=O)N1Cc6ccc(F)c(F)c6
InChi:InChI=1S/C34H26F2N6O4/c1-19-7-10-24(34(46)42(19)17-20-8-11-27(35)28(36)13-20)31(43)41-30(21-5-3-2-4-6-21)33(45)39-22-9-12-29-25(14-22)26(32(44)40-29)15-23-16-37-18-38-23/h2-16,18,30H,17H2,1H3,(H,37,38)(H,39,45)(H,40,44)(H,41,43)/b26-15+/t30-/m1/s1
定義日:2021-04-01
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide
YQ7
YQ7
表記:(4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one
組成式:C16 H12 Cl N5 O
SMILES:Cc1cnccc1c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl
InChi:InChI=1S/C16H12ClN5O/c1-8-7-18-4-3-10(8)11-5-12-14(6-13(11)17)20-16(23)22-15(12)19-9(2)21-22/h3-7H,1-2H3,(H,20,23)
定義日:2021-03-22
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:(4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one
YQD
YQD
表記:N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide
組成式:C18 H16 Cl N5 O3 S
SMILES:CS(=O)(=O)Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl
InChi:InChI=1S/C18H16ClN5O3S/c1-9-6-11(23-28(3,26)27)4-5-12(9)13-7-14-16(8-15(13)19)21-18(25)24-17(14)20-10(2)22-24/h4-8,23H,1-3H3,(H,21,25)
定義日:2021-03-22
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide
YQG
YQG
表記:N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide
組成式:C20 H16 Cl N7 O3 S
SMILES:O=S(=O)(Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl)c1ncc[NH]1
InChi:InChI=1S/C20H16ClN7O3S/c1-10-7-12(27-32(30,31)19-22-5-6-23-19)3-4-13(10)14-8-15-17(9-16(14)21)25-20(29)28-18(15)24-11(2)26-28/h3-9,27H,1-2H3,(H,22,23)(H,25,29)
定義日:2021-03-22
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide
ZFY
ZFY
表記:2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide
組成式:C20 H19 F3 N6 O3 S2
SMILES:O=S(=O)(Nc1nc(cs1)C(C)(C)C(=O)Nc1ccc(cn1)c1cncc(n1)C(F)(F)F)C1CC1
InChi:InChI=1S/C20H19F3N6O3S2/c1-19(2,15-10-33-18(27-15)29-34(31,32)12-4-5-12)17(30)28-16-6-3-11(7-25-16)13-8-24-9-14(26-13)20(21,22)23/h3,6-10,12H,4-5H2,1-2H3,(H,27,29)(H,25,28,30)
定義日:2021-04-19
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide
ZG4
ZG4
表記:N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide
組成式:C21 H22 N6 O4 S2
SMILES:O=S(=O)(Nc1nc(cs1)C1(NC(=O)c2ccc(cn2)c2cncc(OCC)n2)CC1)C1CC1
InChi:InChI=1S/C21H22N6O4S2/c1-2-31-18-11-22-10-16(24-18)13-3-6-15(23-9-13)19(28)26-21(7-8-21)17-12-32-20(25-17)27-33(29,30)14-4-5-14/h3,6,9-12,14H,2,4-5,7-8H2,1H3,(H,25,27)(H,26,28)
定義日:2021-04-19
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide
4S8
4S8
表記:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-sulfanylethyl)-beta-alaninamide
組成式:C11 H23 N2 O6 P S
SMILES:P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS
InChi:InChI=1S/C11H23N2O6PS/c1-11(2,7-19-20(17)18)9(15)10(16)13-4-3-8(14)12-5-6-21/h9,15,17-18,21H,3-7H2,1-2H3,(H,12,14)(H,13,16)/t9-/m0/s1
定義日:2015-05-20
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-sulfanylethyl)-beta-alaninamide
5LV
5LV
表記:8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one
組成式:C23 H30 N6 O2
SMILES:CC1=Cc2c(NC1=O)c(NC3CCN(CCCN)CC3)ncc2c4cncc(CO)c4
InChi:InChI=1S/C23H30N6O2/c1-15-9-19-20(17-10-16(14-30)11-25-12-17)13-26-22(21(19)28-23(15)31)27-18-3-7-29(8-4-18)6-2-5-24/h9-13,18,30H,2-8,14,24H2,1H3,(H,26,27)(H,28,31)
別名:8-((1-(3-aminopropyl)piperidin-4-yl)amino)-5-(5-(hydroxymethyl)pyridin-3-yl)-3-methyl-1,7-naphthyridin-2(1H)-one
定義日:2021-07-13
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one
J5R
J5R
表記:8-chloranyl-9-oxidanylidene-xanthene-3-carboxylic acid
組成式:C14 H7 Cl O4
SMILES:OC(=O)c1ccc2C(=O)c3c(Cl)cccc3Oc2c1
InChi:InChI=1S/C14H7ClO4/c15-9-2-1-3-10-12(9)13(16)8-5-4-7(14(17)18)6-11(8)19-10/h1-6H,(H,17,18)
定義日:2021-04-12
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:8-chloranyl-9-oxidanylidene-xanthene-3-carboxylic acid
0H0
0H0
表記:Carbohydrate component from a pentavalent N-acetylneuraminic acid conjugate
組成式:C15 H27 N O9
SMILES:CCCCO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O
InChi:InChI=1S/C15H27NO9/c1-3-4-5-24-15(14(22)23)6-9(19)11(16-8(2)18)13(25-15)12(21)10(20)7-17/h9-13,17,19-21H,3-7H2,1-2H3,(H,16,18)(H,22,23)/t9-,10+,11+,12+,13+,15+/m0/s1
別名:(1R,2R)-1-[(2R,3R,4S,6R)-6-[bis(oxidanyl)methyl]-3-(1-hydroxyethylamino)-4-oxidanyl-6-propoxy-oxan-2-yl]propane-1,2,3-triol
定義日:2021-06-05
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-butoxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
1OE
1OE
表記:2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid
組成式:C20 H14 Cl N3 O3 S
SMILES:OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl
InChi:InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
定義日:2021-07-06
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid
7GI
7GI
表記:Repotrectinib
組成式:C18 H18 F N5 O2
SMILES:C[CH]1CNC(=O)c2cnn3ccc(N[CH](C)c4cc(F)ccc4O1)nc23
InChi:InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
別名:TPX-0005
定義日:2021-10-01
最終更新日:2021-10-08
公開日:2021-10-13
QWB
QWB
表記:3-(imidazol-1-ylmethyl)-1~{H}-indole
組成式:C12 H11 N3
SMILES:C(n1ccnc1)c2c[nH]c3ccccc23
InChi:InChI=1S/C12H11N3/c1-2-4-12-11(3-1)10(7-14-12)8-15-6-5-13-9-15/h1-7,9,14H,8H2
別名:Cpd1
定義日:2020-08-14
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:3-(imidazol-1-ylmethyl)-1~{H}-indole
QWH
QWH
表記:~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide
組成式:C10 H13 Br N2 O
SMILES:CCC(=O)Nc1cc(C)nc(C)c1Br
InChi:InChI=1S/C10H13BrN2O/c1-4-9(14)13-8-5-6(2)12-7(3)10(8)11/h5H,4H2,1-3H3,(H,12,13,14)
別名:RA399
定義日:2020-08-14
最終更新日:2021-10-08
公開日:2021-10-13
識別子（ID）:~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide

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