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W45
W45
表記:N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide
組成式:C15 H18 Cl2 N2 O S
SMILES:C(NCCCCCn2ccc1cc(c(cc12)Cl)Cl)(CS)=O
InChi:InChI=1S/C15H18Cl2N2OS/c16-12-8-11-4-7-19(14(11)9-13(12)17)6-3-1-2-5-18-15(20)10-21/h4,7-9,21H,1-3,5-6,10H2,(H,18,20)
定義日:2018-10-15
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide
UX4
UX4
表記:ethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate
組成式:C21 H29 N5 O4 S
SMILES:O=C(OCC)N1CCN(CC1)C(=O)Nc2sc3c(c2C)C(N4C(=N3)CCC(C)CC4)=O
InChi:InChI=1S/C21H29N5O4S/c1-4-30-21(29)25-11-9-24(10-12-25)20(28)23-17-14(3)16-18(31-17)22-15-6-5-13(2)7-8-26(15)19(16)27/h13H,4-12H2,1-3H3,(H,23,28)/t13-/m1/s1
定義日:2017-12-07
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:ethyl 4-{[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoyl}piperazine-1-carboxylate
G1N
G1N
表記:5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid
組成式:C9 H7 N3 O4 S2
SMILES:OC(=O)c1ncsc1N[S](=O)(=O)c2cccnc2
InChi:InChI=1S/C9H7N3O4S2/c13-9(14)7-8(17-5-11-7)12-18(15,16)6-2-1-3-10-4-6/h1-5,12H,(H,13,14)
定義日:2018-08-21
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid
G8W
G8W
表記:(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
組成式:C17 H21 F N4 O8
SMILES:OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O)=O
InChi:InChI=1S/C17H21FN4O8/c18-12-6-4-9(8-19-12)20-13(23)3-1-2-10(15(26)27)21-17(30)22-11(16(28)29)5-7-14(24)25/h4,6,8,10-11H,1-3,5,7H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t10-,11-/m0/s1
定義日:2018-09-07
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
F9Z
F9Z
表記:2-(2-chlorophenyl)-8-[(3~{R},4~{R})-1-methyl-3-oxidanyl-piperidin-4-yl]-5,7-bis(oxidanyl)chromen-4-one
組成式:C21 H20 Cl N O5
SMILES:CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
InChi:InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17-/m0/s1
定義日:2018-06-19
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:2-(2-chlorophenyl)-8-[(3~{R},4~{R})-1-methyl-3-oxidanyl-piperidin-4-yl]-5,7-bis(oxidanyl)chromen-4-one
FB8
FB8
表記:4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine
組成式:C18 H21 N5 O2 S
SMILES:CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2
InChi:InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
定義日:2018-06-19
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine
FC8
FC8
表記:~{N}2-[(1~{R},2~{S})-2-azanylcyclohexyl]-~{N}6-(3-chlorophenyl)-9-ethyl-purine-2,6-diamine
組成式:C19 H24 Cl N7
SMILES:CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[CH]4CCCC[CH]4N)nc12
InChi:InChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15+/m0/s1
定義日:2018-06-19
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:~{N}2-[(1~{R},2~{S})-2-azanylcyclohexyl]-~{N}6-(3-chlorophenyl)-9-ethyl-purine-2,6-diamine
GBZ
GBZ
表記:(2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
組成式:C26 H30 F N5 O9
SMILES:OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(O)=O
InChi:InChI=1S/C26H30FN5O9/c27-20-11-9-16(15-29-20)23(36)28-13-14-32(17-5-2-1-3-6-17)21(33)8-4-7-18(24(37)38)30-26(41)31-19(25(39)40)10-12-22(34)35/h1-3,5-6,9,11,15,18-19H,4,7-8,10,12-14H2,(H,28,36)(H,34,35)(H,37,38)(H,39,40)(H2,30,31,41)/t18-,19-/m0/s1
定義日:2018-09-12
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
BVR
BVR
表記:[4-[[(2~{R},3~{S})-3-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron
組成式:C27 H36 B N2 O9 S
SMILES:CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O
InChi:InChI=1S/C27H36BN2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)28(33)34)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31,33H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
定義日:2018-01-26
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:[4-[[(2~{R},3~{S})-3-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron
KMG
KMG
表記:N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide
組成式:C12 H17 N3 O2 S
SMILES:Cc2c1c(ccc(c1)NS(CCCC)(=O)=O)nn2
InChi:InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)15-10-5-6-12-11(8-10)9(2)13-14-12/h5-6,8,15H,3-4,7H2,1-2H3,(H,13,14)
定義日:2017-06-07
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide
8VL
8VL
表記:4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid
組成式:C24 H21 Br N2 O3
SMILES:C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23
InChi:InChI=1S/C24H21BrN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1
定義日:2017-10-04
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:4-[2-[[(2~{R})-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid
91L
91L
表記:1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
組成式:C15 H9 N O5
SMILES:c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O)O)C(O)=O
InChi:InChI=1S/C15H9NO5/c16-12-8(15(20)21)5-9(17)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2,(H,20,21)
定義日:2017-11-30
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
91O
91O
表記:5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid
組成式:C18 H16 Cl N O5
SMILES:c1(cc(c(cc1C(O)=O)Cl)N[C@H]=CC(c2ccc(cc2)OC)=O)OC
InChi:InChI=1S/C18H16ClNO5/c1-24-12-5-3-11(4-6-12)16(21)7-8-20-15-10-17(25-2)13(18(22)23)9-14(15)19/h3-10,20H,1-2H3,(H,22,23)/b8-7-
定義日:2017-11-30
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:5-chloro-2-methoxy-4-{[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]amino}benzoic acid
91X
91X
表記:3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione
組成式:C14 H8 N4 O3 S
SMILES:c12cc(ccc1C(c3c(S2(=O)=O)cccc3)=O)c4nnnn4
InChi:InChI=1S/C14H8N4O3S/c19-13-9-3-1-2-4-11(9)22(20,21)12-7-8(5-6-10(12)13)14-15-17-18-16-14/h1-7H,(H,15,16,17,18)
定義日:2017-11-30
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione
92C
92C
表記:(3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one
組成式:C13 H10 Cl N3 O
SMILES:c32C(=Cc1cnn(C)c1)C(Nc2ccc(c3)Cl)=O
InChi:InChI=1S/C13H10ClN3O/c1-17-7-8(6-15-17)4-11-10-5-9(14)2-3-12(10)16-13(11)18/h2-7H,1H3,(H,16,18)/b11-4-
定義日:2017-11-30
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one
JSJ
JSJ
表記:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine
組成式:C19 H30 N6 O10 P2 S2
SMILES:C1(OC(C(C1O)O)COP(=O)(O)OP(O)(=O)SSCC2=CC(C)(N(C2(C)C)O)C)n3c4c(nc3)c(ncn4)N
InChi:InChI=1S/C19H30N6O10P2S2/c1-18(2)5-10(19(3,4)25(18)28)7-38-39-37(31,32)35-36(29,30)33-6-11-13(26)14(27)17(34-11)24-9-23-12-15(20)21-8-22-16(12)24/h5,8-9,11,13-14,17,26-28H,6-7H2,1-4H3,(H,29,30)(H,31,32)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1
定義日:2018-09-20
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine
EBE
EBE
表記:(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide
組成式:C19 H16 F N3 O2
SMILES:Cc1ncc(cn1)c2ccc(cc2)[CH](C(=O)NO)c3ccccc3F
InChi:InChI=1S/C19H16FN3O2/c1-12-21-10-15(11-22-12)13-6-8-14(9-7-13)18(19(24)23-25)16-4-2-3-5-17(16)20/h2-11,18,25H,1H3,(H,23,24)/t18-/m0/s1
定義日:2018-03-13
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide
FVW
FVW
表記:(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
組成式:C18 H23 F N4 O8
SMILES:CN(C(=O)CCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c1ccc(F)nc1
InChi:InChI=1S/C18H23FN4O8/c1-23(10-5-7-13(19)20-9-10)14(24)4-2-3-11(16(27)28)21-18(31)22-12(17(29)30)6-8-15(25)26/h5,7,9,11-12H,2-4,6,8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)/t11-,12-/m0/s1
定義日:2018-08-01
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
FVZ
FVZ
表記:(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
組成式:C18 H22 F N3 O8
SMILES:OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)Nc1ccc(F)cc1)C(O)=O)C(O)=O
InChi:InChI=1S/C18H22FN3O8/c19-10-4-6-11(7-5-10)20-14(23)3-1-2-12(16(26)27)21-18(30)22-13(17(28)29)8-9-15(24)25/h4-7,12-13H,1-3,8-9H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t12-,13-/m0/s1
定義日:2018-08-01
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
H62
H62
表記:(1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid
組成式:C7 H13 N O5
SMILES:N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C(O)=O
InChi:InChI=1S/C7H13NO5/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h2-6,9-11H,1,8H2,(H,12,13)/t2-,3-,4+,5+,6+/m0/s1
定義日:2018-11-16
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid
H6B
H6B
表記:(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
組成式:C8 H13 N O5
SMILES:CN1[CH]2[CH](O)[CH](O)[CH](O)[CH]([CH]12)C(O)=O
InChi:InChI=1S/C8H13NO5/c1-9-3-2(8(13)14)5(10)7(12)6(11)4(3)9/h2-7,10-12H,1H3,(H,13,14)/t2-,3-,4-,5-,6+,7+,9+/m1/s1
定義日:2018-11-16
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
H7Q
H7Q
表記:5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine
組成式:C27 H33 N3 O2
SMILES:NC1=Nc2cc(OCCCN3Cc4ccccc4C3)c(OCC5CC5)cc2C16CCCC6
InChi:InChI=1S/C27H33N3O2/c28-26-27(10-3-4-11-27)22-14-24(32-18-19-8-9-19)25(15-23(22)29-26)31-13-5-12-30-16-20-6-1-2-7-21(20)17-30/h1-2,6-7,14-15,19H,3-5,8-13,16-18H2,(H2,28,29)
定義日:2018-11-20
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine
H7T
H7T
表記:2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
組成式:C42 H58 N8 O4
SMILES:CC1(C)C(=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC8CC8)cc12)N
InChi:InChI=1S/C42H58N8O4/c1-42(2)36-23-38(54-29-31-6-7-31)39(24-37(36)44-41(42)43)53-20-5-16-48-25-32-8-9-35(22-33(32)26-48)52-21-13-34-27-50(46-45-34)28-40(51)49-18-11-30(12-19-49)10-17-47-14-3-4-15-47/h8-9,22-24,27,30-31H,3-7,10-21,25-26,28-29H2,1-2H3,(H2,43,44)
定義日:2018-11-20
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
J9P
J9P
表記:(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
組成式:C21 H36 O5
SMILES:CCCCC(CC=CC1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O
InChi:InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1
定義日:2018-08-27
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
EZW
EZW
表記:5-(quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate
組成式:C27 H18 N2 O3
SMILES:CC(=O)OC1=C(Oc2cc3ccccc3cc2n4cccc14)c5cccc6ncccc56
InChi:InChI=1S/C27H18N2O3/c1-17(30)31-27-23-12-6-14-29(23)24-15-18-7-2-3-8-19(18)16-25(24)32-26(27)21-9-4-11-22-20(21)10-5-13-28-22/h2-16H,1H3
定義日:2018-05-16
最終更新日:2018-11-30
公開日:2018-12-05

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