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3QR
3QR
表記:[1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside
組成式:C16 H18 N4 O9 S
SMILES:O=C2c1ccc(cc1S(=O)(=O)N2)n3nnc(c3)COC4OC(CO)C(O)C(O)C4O
InChi:InChI=1S/C16H18N4O9S/c21-5-10-12(22)13(23)14(24)16(29-10)28-6-7-4-20(19-17-7)8-1-2-9-11(3-8)30(26,27)18-15(9)25/h1-4,10,12-14,16,21-24H,5-6H2,(H,18,25)/t10-,12+,13-,14+,16+/m0/s1
定義日:2014-10-09
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:[1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside
3U1
3U1
表記:3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole
組成式:C24 H21 F2 N5 O
SMILES:Fc6cccc(F)c6c1cc2c(cc1)nnc2c5nc(OC4C3(CC3)CCNC4)cnc5
InChi:InChI=1S/C24H21F2N5O/c25-16-2-1-3-17(26)22(16)14-4-5-18-15(10-14)23(31-30-18)19-11-28-13-21(29-19)32-20-12-27-9-8-24(20)6-7-24/h1-5,10-11,13,20,27H,6-9,12H2,(H,30,31)/t20-/m0/s1
定義日:2014-10-27
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole
3UR
3UR
表記:(3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine
組成式:C22 H20 F2 N6
SMILES:Fc5cccc(F)c5c3cc4c(c2nc(N1CCCC(N)C1)cnc2)nnc4cc3
InChi:InChI=1S/C22H20F2N6/c23-16-4-1-5-17(24)21(16)13-6-7-18-15(9-13)22(29-28-18)19-10-26-11-20(27-19)30-8-2-3-14(25)12-30/h1,4-7,9-11,14H,2-3,8,12,25H2,(H,28,29)/t14-/m0/s1
定義日:2014-11-05
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:(3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine
38A
38A
表記:(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
組成式:C12 H18 O3
SMILES:OCc1c(c(c(c(c1C)CO)C)CO)C
InChi:InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3
定義日:2014-07-03
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
38W
38W
表記:N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
組成式:C21 H22 N6 O
SMILES:n1nc(oc1c5ccc4ncc(c2nc(ccn2)C3CC3)c4c5)NC(C)(C)C
InChi:InChI=1S/C21H22N6O/c1-21(2,3)25-20-27-26-19(28-20)13-6-7-17-14(10-13)15(11-23-17)18-22-9-8-16(24-18)12-4-5-12/h6-12,23H,4-5H2,1-3H3,(H,25,27)
定義日:2014-07-09
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
3EZ
3EZ
表記:N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]biphenyl-4,4'-dicarboxamide
組成式:C34 H32 N6 O2
SMILES:O=C(Nc2cc(C1=NCCCN1)ccc2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc6cc(C5=NCCCN5)ccc6
InChi:InChI=1S/C34H32N6O2/c41-33(39-29-7-1-5-27(21-29)31-35-17-3-18-36-31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)34(42)40-30-8-2-6-28(22-30)32-37-19-4-20-38-32/h1-2,5-16,21-22H,3-4,17-20H2,(H,35,36)(H,37,38)(H,39,41)(H,40,42)
定義日:2014-08-05
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]biphenyl-4,4'-dicarboxamide
3F6
3F6
表記:2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole]
組成式:C30 H28 N6
SMILES:N7=C(c1cc6c(cc1)cc(c5ccc(c4cc3ccc(C2=NCCCN2)cc3n4)cc5)n6)NCCC7
InChi:InChI=1S/C30H28N6/c1-11-31-29(32-12-1)23-9-7-21-15-25(35-27(21)17-23)19-3-5-20(6-4-19)26-16-22-8-10-24(18-28(22)36-26)30-33-13-2-14-34-30/h3-10,15-18,35-36H,1-2,11-14H2,(H,31,32)(H,33,34)
定義日:2014-08-05
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole]
3G8
3G8
表記:7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one
組成式:C18 H17 N O3 S
SMILES:O=C(C=1C(=O)Oc2cc(N(CC)CC)ccc2C=1)c3sccc3
InChi:InChI=1S/C18H17NO3S/c1-3-19(4-2)13-8-7-12-10-14(18(21)22-15(12)11-13)17(20)16-6-5-9-23-16/h5-11H,3-4H2,1-2H3
定義日:2014-08-14
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one
3G9
3G9
表記:1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
組成式:C19 H19 Cl N2 O2
SMILES:O=C(c1cccc(Cl)c1)N3CCN(c2ccc(C(=O)C)cc2)CC3
InChi:InChI=1S/C19H19ClN2O2/c1-14(23)15-5-7-18(8-6-15)21-9-11-22(12-10-21)19(24)16-3-2-4-17(20)13-16/h2-8,13H,9-12H2,1H3
定義日:2014-08-14
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
3GS
3GS
表記:dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide
組成式:C16 H14 F N O5 S
SMILES:O=S2Cc1c(c(c(n1C2)c3cccc(F)c3)C(=O)OC)C(=O)OC
InChi:InChI=1S/C16H14FNO5S/c1-22-15(19)12-11-7-24(21)8-18(11)14(13(12)16(20)23-2)9-4-3-5-10(17)6-9/h3-6H,7-8H2,1-2H3/t24-/m1/s1
定義日:2014-08-15
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide
3Z2
3Z2
表記:N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide
組成式:C32 H26 N6 O5
SMILES:O=C2C(=C(N(N2c1ccccc1)C)c3ccncc3)C(=O)Nc6ncc(Oc4c5cc(OC)c(OC)cc5ncc4)cc6
InChi:InChI=1S/C32H26N6O5/c1-37-30(20-11-14-33-15-12-20)29(32(40)38(37)21-7-5-4-6-8-21)31(39)36-28-10-9-22(19-35-28)43-25-13-16-34-24-18-27(42-3)26(41-2)17-23(24)25/h4-19H,1-3H3,(H,35,36,39)
定義日:2014-12-11
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide
40F
40F
表記:(1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
組成式:C8 H11 N O4
SMILES:O=C(O)C1C2CCC(C(=O)O)(N)C12
InChi:InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1
定義日:2014-12-25
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:(1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
40H
40H
表記:(1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid
組成式:C10 H13 N O4
SMILES:O=C(O)C2C3C1(CC1)CC(N)(C(=O)O)C23
InChi:InChI=1S/C10H13NO4/c11-10(8(14)15)3-9(1-2-9)5-4(6(5)10)7(12)13/h4-6H,1-3,11H2,(H,12,13)(H,14,15)/t4-,5-,6+,10-/m0/s1
定義日:2014-12-26
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:(1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid
40L
40L
表記:5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one
組成式:C22 H18 F N7 O
SMILES:Fc1cccc2N=C(N(C(=O)c12)c3ccccc3)C(Nc5ncnc4ncnc45)CC
InChi:InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
定義日:2015-01-05
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one
43K
43K
表記:(5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
組成式:C24 H15 F2 N5 O2
SMILES:Fc1nccc(c1)c6ncc5Oc3ccc(c2cccnc2F)cc3C4(N=C(OC4)N)c5c6
InChi:InChI=1S/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1
定義日:2015-01-26
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:(5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
ECP
ECP
表記:(2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
組成式:C20 H36 O7 P2
SMILES:O=P(O)(O)OP(=O)(O)OC/C=C(C)CCC1C(=C)CCC2C(CCCC12C)(C)C
InChi:InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1
定義日:2013-06-06
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:(2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
H78
H78
表記:[1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino]phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid
組成式:C34 H36 N2 O18 P4 S2
SMILES:O=S(=O)(Nc2cc(c1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O)ccc2)c3cccc(c3)S(=O)(=O)Nc5cc(c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O)ccc5
InChi:InChI=1S/C34H36N2O18P4S2/c37-33(55(39,40)41,56(42,43)44)21-23-6-1-8-25(16-23)27-10-3-12-29(18-27)35-59(51,52)31-14-5-15-32(20-31)60(53,54)36-30-13-4-11-28(19-30)26-9-2-7-24(17-26)22-34(38,57(45,46)47)58(48,49)50/h1-20,35-38H,21-22H2,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)
定義日:2014-09-23
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:{benzene-1,3-diylbis[sulfonyliminobiphenyl-3',3-diyl(1-hydroxyethane-2,1,1-triyl)]}tetrakis(phosphonic acid)
V90
V90
表記:2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
組成式:C16 H23 F3 N2 O3 S2
SMILES:O=S(=O)(N)c2c(F)c(F)c(SCCO)c(F)c2NC1CCCCCCC1
InChi:InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
定義日:2014-04-10
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
X6L
X6L
表記:2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one
組成式:C19 H15 N5 O2 S
SMILES:O=C(c2ccc(c1ccccc1)cc2)CSc4nc3c(N=C(N)NC3=O)n4
InChi:InChI=1S/C19H15N5O2S/c20-18-22-16-15(17(26)24-18)21-19(23-16)27-10-14(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H4,20,21,22,23,24,26)
定義日:2014-04-02
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:2-amino-8-{[2-(biphenyl-4-yl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
V14
V14
表記:3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
組成式:C16 H23 F3 N2 O5 S2
SMILES:O=S(=O)(N)c2c(F)c(NC1CCCCCCC1)c(c(F)c2F)S(=O)(=O)CCO
InChi:InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
定義日:2014-04-10
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
OOG
OOG
表記:2-OXOADIPIC ACID
組成式:C6 H8 O5
SMILES:O=C(C(=O)O)CCCC(=O)O
InChi:InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
定義日:2015-01-21
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:2-oxohexanedioic acid
36J
36J
表記:(3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
組成式:C18 H24 O5
SMILES:O=C1OC(CCCC(O)CCCC=Cc2cc(O)cc(O)c12)C
InChi:InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1
定義日:2014-06-25
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:(3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
3R2
3R2
表記:2'-deoxy-5'-O-[(R)-{[(R)-{[(1S,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3,4-dihydrothymidine
組成式:C17 H28 N2 O13 P2
SMILES:O=P(OC1CC(C)C(O)C(O)C1)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
InChi:InChI=1S/C17H28N2O13P2/c1-8-3-10(4-12(21)15(8)22)31-34(27,28)32-33(25,26)29-7-13-11(20)5-14(30-13)19-6-9(2)16(23)18-17(19)24/h6,8,10-15,20-22H,3-5,7H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t8-,10-,11-,12+,13+,14+,15+/m0/s1
定義日:2014-10-10
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:2'-deoxy-5'-O-[(R)-{[(R)-{[(1S,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3,4-dihydrothymidine
3T7
3T7
表記:2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole
組成式:C20 H24 N10 O7 S2
SMILES:O=S(=O)(c1nnc(s1)N(Cc2nnn(c2)C3OC(CO)C(O)C(O)C3O)Cc5nnn(c4ccccc4)c5)N
InChi:InChI=1S/C20H24N10O7S2/c21-39(35,36)20-25-24-19(38-20)28(6-11-8-29(26-22-11)13-4-2-1-3-5-13)7-12-9-30(27-23-12)18-17(34)16(33)15(32)14(10-31)37-18/h1-5,8-9,14-18,31-34H,6-7,10H2,(H2,21,35,36)/t14-,15-,16+,17-,18-/m1/s1
定義日:2014-10-23
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole
3VM
3VM
表記:trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide
組成式:C28 H32 N6 O
SMILES:O=C(NC(c3nccc(c1ccc2c(N)nnc2c1)c3)Cc4ccccc4)C5CCC(CN)CC5
InChi:InChI=1S/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19-,20-,26-/m0/s1
定義日:2014-11-14
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide

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件を2024-08-07に公開中

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