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51C
51C
表記:(6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol
組成式:C14 H28 O6
SMILES:OC1C(OCC(C(O)C1O)OCCCCCCC)CO
InChi:InChI=1S/C14H28O6/c1-2-3-4-5-6-7-19-11-9-20-10(8-15)12(16)14(18)13(11)17/h10-18H,2-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1
定義日:2015-07-09
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:(6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol
5L7
5L7
表記:2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol
組成式:C19 H21 N3 O2
SMILES:c1(cccc(c1C)O)OCc2cccnc2c3n(ncc3)C(C)C
InChi:InChI=1S/C19H21N3O2/c1-13(2)22-16(9-11-21-22)19-15(6-5-10-20-19)12-24-18-8-4-7-17(23)14(18)3/h4-11,13,23H,12H2,1-3H3
定義日:2015-10-16
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol
6Q3
6Q3
表記:3-(2-AMINO-6-METHYL-PYRIMIDIN-4-YL)OXYPROPAN-1-OL
組成式:C8 H13 N3 O2
SMILES:Cc1cc(OCCCO)nc(N)n1
InChi:InChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-2-3-12/h5,12H,2-4H2,1H3,(H2,9,10,11)
定義日:2016-01-06
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:3-(2-azanyl-6-methyl-pyrimidin-4-yl)oxypropan-1-ol
6TC
6TC
表記:~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
組成式:C32 H32 N4 O3 S
SMILES:CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1
InChi:InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
定義日:2016-06-20
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
6TT
6TT
表記:~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
組成式:C20 H19 F3 N6 O2
SMILES:CCC(=O)Nc1ccccc1Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F
InChi:InChI=1S/C20H19F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h4-11H,3H2,1-2H3,(H,27,30)(H2,25,26,28,29)
定義日:2016-06-22
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
FJS
FJS
表記:N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
組成式:C29 H23 N3 O5
SMILES:c1cc(ccc1OC)c2c(onc2c5cc(c3c4c(cnc3)cccc4)c(cc5O)O)NC(C6CC6)=O
InChi:InChI=1S/C29H23N3O5/c1-36-19-10-8-16(9-11-19)26-27(32-37-29(26)31-28(35)17-6-7-17)22-12-21(24(33)13-25(22)34)23-15-30-14-18-4-2-3-5-20(18)23/h2-5,8-15,17,33-34H,6-7H2,1H3,(H,31,35)
定義日:2015-07-09
最終更新日:2016-07-08
公開日:2016-07-13
識別子（ID）:N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
6J2
6J2
表記:COENZYME F420-0
組成式:C19 H22 N3 O12 P
SMILES:C(=O)(O)C(C)OP(O)(=O)OCC(C(C(O)CN2c1cc(O)ccc1C=C3C2=NC(NC3=O)=O)O)O
InChi:InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/t8-,13-,14+,15-/m0/s1
定義日:2016-04-12
最終更新日:2016-07-08
公開日:2016-07-13
識別子（ID）:5-O-[(S)-[(1S)-1-carboxyethoxy](hydroxy)phosphoryl]-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
6J4
6J4
表記:COENZYME F420-3
組成式:C34 H43 N6 O21 P
SMILES:C(=O)(C(C)OP(O)(=O)OCC(C(C(O)CN2c1cc(O)ccc1C=C3C2=NC(NC3=O)=O)O)O)NC(C(O)=O)CCC(=O)NC(C(=O)O)CCC(NC(CCC(=O)O)C(=O)O)=O
InChi:InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1
定義日:2016-04-12
最終更新日:2016-07-08
公開日:2016-07-13
識別子（ID）:(3S,8S,13S,16S,18S,21R,22S,23S)-18,21,22,23-tetrahydroxy-24-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-16-methyl-5,10,15-trioxo-17,19-dioxa-4,9,14-triaza-18-phosphatetracosane-1,3,8,13-tetracarboxylic acid 18-oxide (non-preferred name)
6RV
6RV
表記:(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
組成式:C16 H8 Cl F6 N5 O S
SMILES:FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1
InChi:InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1
定義日:2016-06-09
最終更新日:2016-07-08
公開日:2016-07-13
識別子（ID）:(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
6U3
6U3
表記:2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide
組成式:C28 H32 N4 O7 S
SMILES:COc1ccccc1[CH](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5
InChi:InChI=1S/C28H32N4O7S/c1-16-21-24(33)32(28(2,3)26(29)34)27(35)31(25(21)40-22(16)23-30-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H2,29,34)/t20-/m0/s1
定義日:2016-06-23
最終更新日:2016-07-08
公開日:2016-07-13
識別子（ID）:2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide
6PK
6PK
表記:O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
組成式:C27 H31 N5 O5 S
SMILES:c3ccc(CS(=O)(NC(C(=O)NCC(NCc1ccc(C(=N)N)cc1)=O)COCc2ccccc2)=O)cc3
InChi:InChI=1S/C27H31N5O5S/c28-26(29)23-13-11-20(12-14-23)15-30-25(33)16-31-27(34)24(18-37-17-21-7-3-1-4-8-21)32-38(35,36)19-22-9-5-2-6-10-22/h1-14,24,32H,15-19H2,(H3,28,29)(H,30,33)(H,31,34)/t24-/m1/s1
定義日:2016-05-18
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
6T8
6T8
表記:N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide
組成式:C25 H35 B N6 O5
SMILES:NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)B3OCC(O)CO3)cc1
InChi:InChI=1S/C25H35BN6O5/c27-14-18-10-8-17(9-11-18)13-21(31-23(34)19-5-2-1-3-6-19)24(35)32-22(7-4-12-30-25(28)29)26-36-15-20(33)16-37-26/h1-3,5-6,8-11,20-22,33H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t21-,22-/m0/s1
定義日:2016-06-20
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:~{N}-[(2~{S})-3-[4-(aminomethyl)phenyl]-1-[[(1~{R})-4-carbamimidamido-1-(5-oxidanyl-1,3,2-dioxaborinan-2-yl)butyl]amino]-1-oxidanylidene-propan-2-yl]benzamide
FC4
FC4
表記:(2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
組成式:C20 H16 Cl N5 O4 S2
SMILES:c1cc(Cl)ccc1C2=C(C(=O)NC(=N2)SC(C)C(=O)Nc3ccc(cc3)S(=O)(=O)N)C#N
InChi:InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m1/s1
定義日:2016-04-11
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:(2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
4WO
4WO
表記:methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
組成式:C13 H18 N2 O2
SMILES:C1N(Cc2c(C1)cccc2N)CCC(OC)=O
InChi:InChI=1S/C13H18N2O2/c1-17-13(16)6-8-15-7-5-10-3-2-4-12(14)11(10)9-15/h2-4H,5-9,14H2,1H3
定義日:2015-06-12
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
4WP
4WP
表記:methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
組成式:C13 H17 N O2
SMILES:C1N(Cc2c(C1)cccc2)CCC(=O)OC
InChi:InChI=1S/C13H17NO2/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14/h2-5H,6-10H2,1H3
定義日:2015-06-12
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
4X1
4X1
表記:3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
組成式:C12 H18 N2
SMILES:C1N(Cc2c(C1)cccc2)CCCN
InChi:InChI=1S/C12H18N2/c13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10,13H2
定義日:2015-06-16
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
4XC
4XC
表記:3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide
組成式:C13 H19 N3 O
SMILES:C1N(Cc2c(C1)cccc2N)CCC(NC)=O
InChi:InChI=1S/C13H19N3O/c1-15-13(17)6-8-16-7-5-10-3-2-4-12(14)11(10)9-16/h2-4H,5-9,14H2,1H3,(H,15,17)
定義日:2015-06-16
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide
4XJ
4XJ
表記:2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C14 H22 N2 O2
SMILES:COCC(N2CCc1cccc(c1C2)N)COC
InChi:InChI=1S/C14H22N2O2/c1-17-9-12(10-18-2)16-7-6-11-4-3-5-14(15)13(11)8-16/h3-5,12H,6-10,15H2,1-2H3
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
4XP
4XP
表記:4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)
組成式:C9 H14 N6
SMILES:C(Cc1nnn(C)c1)Cc2nnn(c2)C
InChi:InChI=1S/C9H14N6/c1-14-6-8(10-12-14)4-3-5-9-7-15(2)13-11-9/h6-7H,3-5H2,1-2H3
定義日:2015-06-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)
67S
67S
表記:{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
組成式:C21 H27 F3 N4 O4 S
SMILES:O=S(=O)(C)c1c(CO)ccc(c1)N2CC(C(C)C)N(CC2)c3nc(C(F)(F)F)c(cn3)CO
InChi:InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
定義日:2016-02-15
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
6BU
6BU
表記:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
組成式:C20 H20 N4 O3 S
SMILES:c3(ccc2c(NC(C1CC1)=O)nnc2c3)c5cccc(NS(=O)(=O)C4CC4)c5
InChi:InChI=1S/C20H20N4O3S/c25-20(12-4-5-12)21-19-17-9-6-14(11-18(17)22-23-19)13-2-1-3-15(10-13)24-28(26,27)16-7-8-16/h1-3,6,9-12,16,24H,4-5,7-8H2,(H2,21,22,23,25)
定義日:2016-03-04
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
6KE
6KE
表記:(2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
組成式:C20 H16 Cl N5 O4 S2
SMILES:c1(S(=O)(=O)N)ccc(cc1)NC(=O)C(SC=2NC(=O)C(=C(N=2)c3ccc(cc3)Cl)C#N)C
InChi:InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m0/s1
定義日:2016-04-22
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:(2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
6L8
6L8
表記:(2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide
組成式:C17 H12 F6 N6 O
SMILES:c3c(cc(c2ncn(CC(C(=O)N)c1cncnc1)n2)cc3C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C17H12F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-5,7-8,13H,6H2,(H2,24,30)/t13-/m0/s1
定義日:2016-04-28
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:(2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide
SDJ
SDJ
表記:(2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
組成式:C25 H35 N5 O2
SMILES:O=C(N3C(CNC(C=O)Cc1ncnc1)CC2CCCCC2C3)CCNc4ccccc4
InChi:InChI=1S/C25H35N5O2/c31-17-23(13-22-14-26-18-29-22)28-15-24-12-19-6-4-5-7-20(19)16-30(24)25(32)10-11-27-21-8-2-1-3-9-21/h1-3,8-9,14,17-20,23-24,27-28H,4-7,10-13,15-16H2,(H,26,29)/t19-,20-,23+,24+/m1/s1
定義日:2015-07-03
最終更新日:2016-06-17
公開日:2016-06-22
識別子（ID）:(2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
SLH
SLH
表記:(2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
組成式:C25 H35 N5 O2
SMILES:C3C1C(CCCC1)CC(CNC(C=O)Cc2ncnc2)N3C(=O)CCNc4ccccc4
InChi:InChI=1S/C25H35N5O2/c31-17-23(13-22-14-26-18-29-22)28-15-24-12-19-6-4-5-7-20(19)16-30(24)25(32)10-11-27-21-8-2-1-3-9-21/h1-3,8-9,14,17-20,23-24,27-28H,4-7,10-13,15-16H2,(H,26,29)/t19-,20-,23-,24+/m0/s1
定義日:2015-07-03
最終更新日:2016-06-17
公開日:2016-06-22
識別子（ID）:(2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal

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件を2024-07-10に公開中

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