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6O1
6O1
表記:Evernimicin
組成式:C70 H97 Cl2 N O38
SMILES:C1(OC(CC(C1OC(c2c(c(c(O)c(c2C)Cl)Cl)OC)=O)OC3OC(C(C(C3)(C)[N+]([O-])=O)OC)C)OC%13C(CC%12(OC%11(C(C(OC4C(C(OC(C4OC)C)OC5C(C(C(OC5COC)OC7C(C6OC8(OC6CO7)OCC(C9C8OCO9)OC(=O)c%10c(cc(cc%10O)O)C)O)OC)O)O)OC(C%11O%12)C)O)C)OC%13C)O)C
InChi:InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/t26-,27-,28-,29?,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58?,59-,60-,63+,64+,65+,66+,67-,68-,69-,70-/m1/s1
定義日:2016-05-12
最終更新日:2016-11-04
公開日:2016-11-09
識別子（ID）:(2R,3R,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-({(2R,3aS,3a'R,6S,7R,7'R,7aS,7a'S)-7'-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-7-hydroxyoctahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4',7-dihydroxy-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-{[(2R,4R,5S,6S)-5-methoxy-4,6-dimethyl-4-nitrotetrahydro-2H-pyran-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name)
4QM
4QM
表記:(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
組成式:C24 H42 O3
SMILES:CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
InChi:InChI=1S/C24H42O3/c1-5-6-14(2)17-7-8-18-22-19(13-21(27)24(17,18)4)23(3)10-9-16(25)11-15(23)12-20(22)26/h14-22,25-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
定義日:2016-02-19
最終更新日:2016-11-04
公開日:2016-11-09
識別子（ID）:(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol
5SK
5SK
表記:~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
組成式:C14 H17 N5
SMILES:CC[CH](C)Nc1nc2ccccc2n3c(C)nnc13
InChi:InChI=1S/C14H17N5/c1-4-9(2)15-13-14-18-17-10(3)19(14)12-8-6-5-7-11(12)16-13/h5-9H,4H2,1-3H3,(H,15,16)/t9-/m1/s1
定義日:2015-11-21
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
5SN
5SN
表記:1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
組成式:C12 H11 N3
SMILES:Cc1cc2nnc(C)n2c3ccccc13
InChi:InChI=1S/C12H11N3/c1-8-7-12-14-13-9(2)15(12)11-6-4-3-5-10(8)11/h3-7H,1-2H3
定義日:2015-11-24
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
6LT
6LT
表記:3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
組成式:C28 H29 F2 N5 O2
SMILES:c21cncn1C(C(CCC2)O)c3c(cc(cc3)NC(=O)c4cc(nn4C(C)C)C(F)F)c5ccccc5
InChi:InChI=1S/C28H29F2N5O2/c1-17(2)35-24(14-23(33-35)27(29)30)28(37)32-19-11-12-21(22(13-19)18-7-4-3-5-8-18)26-25(36)10-6-9-20-15-31-16-34(20)26/h3-5,7-8,11-17,25-27,36H,6,9-10H2,1-2H3,(H,32,37)/t25-,26-/m0/s1
定義日:2016-05-03
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
6M3
6M3
表記:2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
組成式:C21 H18 Cl N3 O
SMILES:c21cncn1C(C(CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4
InChi:InChI=1S/C21H18ClN3O/c22-19-6-2-1-5-16(19)18-10-14(11-23)8-9-17(18)21-20(26)7-3-4-15-12-24-13-25(15)21/h1-2,5-6,8-10,12-13,20-21,26H,3-4,7H2/t20-,21-/m0/s1
定義日:2016-05-04
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
6SJ
6SJ
表記:2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid
組成式:C25 H25 Cl2 N3 O3
SMILES:OC(=O)CN1CC[CH]2[CH]1[CH](c3cccc(Cl)c3)[C]4(N2CC5CC5)C(=O)Nc6cc(Cl)ccc46
InChi:InChI=1S/C25H25Cl2N3O3/c26-16-3-1-2-15(10-16)22-23-20(8-9-29(23)13-21(31)32)30(12-14-4-5-14)25(22)18-7-6-17(27)11-19(18)28-24(25)33/h1-3,6-7,10-11,14,20,22-23H,4-5,8-9,12-13H2,(H,28,33)(H,31,32)/t20-,22-,23+,25+/m0/s1
定義日:2016-06-15
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid
6ST
6ST
表記:4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic acid
組成式:C30 H26 Cl2 F N3 O3
SMILES:OC(=O)c1ccc(cc1)[CH]2C[CH]3[CH](N2)[CH](c4cccc(Cl)c4F)[C]5(N3CC6CC6)C(=O)Nc7cc(Cl)ccc57
InChi:InChI=1S/C30H26Cl2FN3O3/c31-18-10-11-20-23(12-18)35-29(39)30(20)25(19-2-1-3-21(32)26(19)33)27-24(36(30)14-15-4-5-15)13-22(34-27)16-6-8-17(9-7-16)28(37)38/h1-3,6-12,15,22,24-25,27,34H,4-5,13-14H2,(H,35,39)(H,37,38)/t22-,24+,25+,27-,30-/m1/s1
定義日:2016-06-15
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic acid
79H
79H
表記:5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
組成式:C17 H21 N7 O
SMILES:CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3
InChi:InChI=1S/C17H21N7O/c1-11(2)14-15(13-9-19-23(10-13)6-5-22(3)4)21-16-12(7-18)8-20-24(16)17(14)25/h8-11,14H,5-6H2,1-4H3/t14-/m1/s1
定義日:2016-09-16
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
GD5
GD5
表記:5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(5-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine
組成式:C20 H21 Cl N8
SMILES:Cc1n(ncc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C5CCNCC5
InChi:InChI=1S/C20H21ClN8/c1-13-16(11-25-29(13)14-5-7-22-8-6-14)26-20-24-10-15(21)19(27-20)17-12-23-18-4-2-3-9-28(17)18/h2-4,9-12,14,22H,5-8H2,1H3,(H,24,26,27)
定義日:2016-03-02
最終更新日:2016-10-14
公開日:2016-10-19
識別子（ID）:5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(5-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine
6VH
6VH
表記:(1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
組成式:C32 H40 F6 O4
SMILES:CC(C)(O)C#CC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:InChI=1S/C32H40F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,6,8-10,13-14,16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1
定義日:2016-07-06
最終更新日:2016-10-14
公開日:2016-10-19
識別子（ID）:(1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
OZN
OZN
表記:2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-N,N-dimethyl-ethanamide
組成式:C25 H31 Cl N9 O
SMILES:CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(NC3=NC=C(Cl)C(N3)=C4C=Nn5ccccc45)c2C
InChi:InChI=1S/C25H31ClN9O/c1-16-23(17(2)35(31-16)18-8-11-33(12-9-18)15-22(36)32(3)4)29-25-27-14-20(26)24(30-25)19-13-28-34-10-6-5-7-21(19)34/h5-7,10,13-14,18H,8-9,11-12,15H2,1-4H3,(H2,27,29,30)/b24-19-
定義日:2016-03-02
最終更新日:2016-10-14
公開日:2016-10-19
識別子（ID）:2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-N,N-dimethyl-ethanamide
8LN
8LN
表記:5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(3-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine
組成式:C20 H21 Cl N8
SMILES:Cc1nn(cc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C5CCNCC5
InChi:InChI=1S/C20H21ClN8/c1-13-16(12-29(27-13)14-5-7-22-8-6-14)25-20-24-10-15(21)19(26-20)17-11-23-18-4-2-3-9-28(17)18/h2-4,9-12,14,22H,5-8H2,1H3,(H,24,25,26)
定義日:2016-03-02
最終更新日:2016-10-14
公開日:2016-10-19
識別子（ID）:5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(3-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine
71W
71W
表記:(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
組成式:C28 H34 O
SMILES:OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
InChi:InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26-,28-/m0/s1
定義日:2016-08-15
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
7A9
7A9
表記:palonosetron
組成式:C19 H24 N2 O
SMILES:O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5
InChi:InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1
定義日:2016-09-21
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(3~{a}~{R})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one
RJW
RJW
表記:(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
組成式:C28 H34 O
SMILES:OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
InChi:InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
定義日:2016-07-29
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
B9P
B9P
表記:1-biotinylpyrene
組成式:C26 H24 N2 O2 S
SMILES:O=C(CCCCC1C2C(CS1)NC(N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5
InChi:InChI=1S/C26H24N2O2S/c29-21(6-1-2-7-22-25-20(14-31-22)27-26(30)28-25)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h3-5,8-13,20,22,25H,1-2,6-7,14H2,(H2,27,28,30)/t20-,22-,25-/m0/s1
定義日:2016-03-15
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(3aS,4S,6aR)-4-[5-oxo-5-(pyren-1-yl)pentyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
5JB
5JB
表記:(25S)-3-oxocholest-4-en-26-oyl-CoA
組成式:C48 H76 N7 O18 P3 S
SMILES:C[CH](CCC[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH]4CC[CH]5[CH]6CCC7=CC(=O)CC[C]7(C)[CH]6CC[C]45C
InChi:InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
定義日:2015-09-21
最終更新日:2016-09-30
公開日:2016-10-05
識別子（ID）:S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanethioate
78Z
78Z
表記:2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
組成式:C14 H11 F5 N6
SMILES:Cc1cc(n2c(n1)nc(C(C)(F)F)n2)Nc3ccc(C(F)(F)F)nc3
InChi:InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3
定義日:2016-09-13
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
5GQ
5GQ
表記:7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol
組成式:C9 H12 N2 O
SMILES:CC1=CN2C[CH](O)CN=C2C=C1
InChi:InChI=1S/C9H12N2O/c1-7-2-3-9-10-4-8(12)6-11(9)5-7/h2-3,5,8,12H,4,6H2,1H3/t8-/m0/s1
定義日:2015-09-24
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol
71P
71P
表記:~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
組成式:C22 H25 N O5 S
SMILES:COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
InChi:InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1
定義日:2016-08-12
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
6KK
6KK
表記:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
組成式:C32 H48 N2 O8 S
SMILES:c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)CC64CC5CC(C4)CC(C5)C6)CC(C)C)=O)OC
InChi:InChI=1S/C32H48N2O8S/c1-20(2)17-34(43(37,38)25-6-4-24(39-3)5-7-25)18-28(35)27(16-32-13-21-10-22(14-32)12-23(11-21)15-32)33-31(36)42-29-19-41-30-26(29)8-9-40-30/h4-7,20-23,26-30,35H,8-19H2,1-3H3,(H,33,36)/t21-,22+,23-,26-,27-,28+,29-,30+,32-/m0/s1
定義日:2016-04-22
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
6KQ
6KQ
表記:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
組成式:C35 H46 N2 O8 S
SMILES:c1(ccc(cc1)S(=O)(N(Cc2ccccc2)CC(O)C(CC53CC4CC(C3)CC(C4)C5)NC(OC7C6CCOC6OC7)=O)=O)OC
InChi:InChI=1S/C35H46N2O8S/c1-42-27-7-9-28(10-8-27)46(40,41)37(20-23-5-3-2-4-6-23)21-31(38)30(19-35-16-24-13-25(17-35)15-26(14-24)18-35)36-34(39)45-32-22-44-33-29(32)11-12-43-33/h2-10,24-26,29-33,38H,11-22H2,1H3,(H,36,39)/t24-,25+,26-,29-,30-,31+,32-,33+,35-/m0/s1
定義日:2016-04-22
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
6KR
6KR
表記:(3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
組成式:C33 H50 N2 O8 S
SMILES:O=S(c1ccc(cc1)OC)(N(CC(C)C)CC(O)C(NC(OC2COC3OCCCC23)=O)CC64CC5CC(C4)CC(C5)C6)=O
InChi:InChI=1S/C33H50N2O8S/c1-21(2)18-35(44(38,39)26-8-6-25(40-3)7-9-26)19-29(36)28(17-33-14-22-11-23(15-33)13-24(12-22)16-33)34-32(37)43-30-20-42-31-27(30)5-4-10-41-31/h6-9,21-24,27-31,36H,4-5,10-20H2,1-3H3,(H,34,37)/t22-,23+,24-,27-,28-,29+,30-,31+,33-/m0/s1
定義日:2016-04-22
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:(3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
59B
59B
表記:morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
組成式:C19 H17 N7 O2
SMILES:c4c(Nc1c3n(c2c(n1)cccc2)nnn3)ccc(c4)C(=O)N5CCOCC5
InChi:InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
定義日:2015-08-26
最終更新日:2016-09-02
公開日:2016-09-07
識別子（ID）:morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

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