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T0E
T0E
表記:5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide
組成式:C24 H25 F N4 O4
SMILES:O=C(NCc1ccnn1)c2c(F)ccc(c2)C5C(COc4cc3OCOc3cc4)CNCC5
InChi:InChI=1S/C24H25FN4O4/c25-21-3-1-15(9-20(21)24(30)27-12-17-5-8-28-29-17)19-6-7-26-11-16(19)13-31-18-2-4-22-23(10-18)33-14-32-22/h1-5,8-10,16,19,26H,6-7,11-14H2,(H,27,30)(H,28,29)/t16-,19-/m0/s1
定義日:2017-01-25
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide
85D
85D
表記:(1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
組成式:C10 H15 Br
SMILES:C2C1C(C)(C)C(C1)C(CBr)=C2
InChi:InChI=1S/C10H15Br/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3/t8-,9-/m1/s1
定義日:2017-01-05
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:(1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
88D
88D
表記:N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide
組成式:C21 H20 N2 O2 Se
SMILES:Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3[se]ccc3
InChi:InChI=1S/C21H20N2O2Se/c1-15-8-5-6-11-17(15)22-20(24)18(14-16-9-3-2-4-10-16)23-21(25)19-12-7-13-26-19/h2-13,18H,14H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1
定義日:2017-01-11
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide
88G
88G
表記:Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide
組成式:C23 H22 N2 O2
SMILES:Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3
InChi:InChI=1S/C23H22N2O2/c1-17-10-8-9-15-20(17)24-23(27)21(16-18-11-4-2-5-12-18)25-22(26)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3,(H,24,27)(H,25,26)/t21-/m1/s1
定義日:2017-01-11
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide
I53
I53
表記:2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol
組成式:C21 H23 Cl2 N5 O
SMILES:OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc(Cl)cc14
InChi:InChI=1S/C21H23Cl2N5O/c22-14-10-17(23)16-12-15(28(8-9-29)20(16)11-14)13-24-6-3-7-25-21-26-18-4-1-2-5-19(18)27-21/h1-2,4-5,10-12,24,29H,3,6-9,13H2,(H2,25,26,27)
定義日:2015-10-23
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol
IF6
IF6
表記:(1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY-
組成式:C15 H29 N4 O6
SMILES:O[CH]1[CH](O)[CH](O)[CH]([CH](NCCCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O
InChi:InChI=1S/C15H28N4O6.H2/c16-19-18-8-6-4-2-1-3-5-7-17-10-9(15(24)25)11(20)13(22)14(23)12(10)21
定義日:2016-03-22
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:(1S,2R,3S,4S,5S,6R)-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid; hydrogen
J13
J13
表記:(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
組成式:C15 H26 N4 O7
SMILES:C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCCCCCN=[N+]=[N-]
InChi:InChI=1S/C15H26N4O7/c16-19-17-7-5-3-1-2-4-6-8(20)18-10-9(15(25)26)11(21)13(23)14(24)12(10)22/h9-14,21-24H,1-7H2,(H,18,20)(H,25,26)/t9-,10+,11+,12-,13-,14-/m0/s1
定義日:2016-03-22
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
7C3
7C3
表記:6-azanyl-2-oxidanylidene-hexanoic acid
組成式:C6 H11 N O3
SMILES:NCCCCC(=O)C(O)=O
InChi:InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)
定義日:2016-10-03
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:6-azanyl-2-oxidanylidene-hexanoic acid
6ZD
6ZD
表記:5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine
組成式:C15 H23 Cl N7 O10 P S
SMILES:C1(C(C(COP(CS(=O)(NCCNC(CCl)=O)=O)(O)=O)OC1n3c2c(C(N=C(N)N2)=O)nc3)O)O
InChi:InChI=1S/C15H23ClN7O10PS/c16-3-8(24)18-1-2-20-35(30,31)6-34(28,29)32-4-7-10(25)11(26)14(33-7)23-5-19-9-12(23)21-15(17)22-13(9)27/h5,7,10-11,14,20,25-26H,1-4,6H2,(H,18,24)(H,28,29)(H3,17,21,22,27)/t7-,10-,11-,14-/m1/s1
定義日:2016-07-29
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine
6ZL
6ZL
表記:2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
組成式:C43 H80 O22
SMILES:C(CCCC(COC1C(C(C(C(O1)CO)OC2OC(CO)C(O)C(O)C2O)O)O)(COC3C(C(C(C(O3)CO)OC4OC(CO)C(O)C(O)C4O)O)O)CCCCCCCC)CCCC
InChi:InChI=1S/C43H80O22/c1-3-5-7-9-11-13-15-43(16-14-12-10-8-6-4-2,21-58-39-35(56)31(52)37(25(19-46)62-39)64-41-33(54)29(50)27(48)23(17-44)60-41)22-59-40-36(57)32(53)38(26(20-47)63-40)65-42-34(55)30(51)28(49)24(18-45)61-42/h23-42,44-57H,3-22H2,1-2H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
定義日:2016-08-01
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
70G
70G
表記:3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
組成式:C14 H18 O2
SMILES:C(C(O)=O)CC2c1c(C)cccc1CCC2
InChi:InChI=1S/C14H18O2/c1-10-4-2-5-11-6-3-7-12(14(10)11)8-9-13(15)16/h2,4-5,12H,3,6-9H2,1H3,(H,15,16)/t12-/m1/s1
定義日:2016-08-05
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
70H
70H
表記:(3E)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid
組成式:C15 H14 O2
SMILES:[C@H](CC(O)=O)=Cc2c1c(C)cccc1ccc2
InChi:InChI=1S/C15H14O2/c1-11-5-2-6-12-7-3-8-13(15(11)12)9-4-10-14(16)17/h2-9H,10H2,1H3,(H,16,17)/b9-4+
定義日:2016-08-05
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:(3E)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid
73U
73U
表記:5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
組成式:C16 H17 N3 O3 S
SMILES:c1cc(ccc1NC)c3ccc(c(N2S(NC(=O)C2)(=O)=O)c3)C
InChi:InChI=1S/C16H17N3O3S/c1-11-3-4-13(12-5-7-14(17-2)8-6-12)9-15(11)19-10-16(20)18-23(19,21)22/h3-9,17H,10H2,1-2H3,(H,18,20)
定義日:2016-08-19
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
74Q
74Q
表記:3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
組成式:C22 H19 N9
SMILES:Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5nnc6ccccc56
InChi:InChI=1S/C22H19N9/c1-30-21(22(11-12-22)14-7-3-2-4-8-14)26-19(28-30)16-13-24-18(23)20(25-16)31-17-10-6-5-9-15(17)27-29-31/h2-10,13H,11-12H2,1H3,(H2,23,24)
定義日:2016-08-24
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
7M6
7M6
表記:7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
組成式:C9 H10 Cl F N2 O2 S
SMILES:FCCN1CN[S](=O)(=O)c2cc(Cl)ccc12
InChi:InChI=1S/C9H10ClFN2O2S/c10-7-1-2-8-9(5-7)16(14,15)12-6-13(8)4-3-11/h1-2,5,12H,3-4,6H2
定義日:2016-11-18
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:7-chloranyl-4-(2-fluoranylethyl)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
7MU
7MU
表記:4-chloranyl-~{N}-methyl-pyridine-2-carboxamide
組成式:C7 H7 Cl N2 O
SMILES:CNC(=O)c1cc(Cl)ccn1
InChi:InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)
定義日:2016-11-21
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:4-chloranyl-~{N}-methyl-pyridine-2-carboxamide
7MW
7MW
表記:methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate
組成式:C9 H11 N O3
SMILES:CCC(=O)c1c[nH]c(c1)C(=O)OC
InChi:InChI=1S/C9H11NO3/c1-3-8(11)6-4-7(10-5-6)9(12)13-2/h4-5,10H,3H2,1-2H3
定義日:2016-11-21
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate
7MX
7MX
表記:ethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-carboxylate
組成式:C9 H10 Cl N O3
SMILES:CCOC(=O)C1=CN(C)C(=O)C=C1Cl
InChi:InChI=1S/C9H10ClNO3/c1-3-14-9(13)6-5-11(2)8(12)4-7(6)10/h4-5H,3H2,1-2H3
定義日:2016-11-21
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:ethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-carboxylate
7MZ
7MZ
表記:1-(3-pyrimidin-2-yloxyphenyl)ethanone
組成式:C12 H10 N2 O2
SMILES:CC(=O)c1cccc(Oc2ncccn2)c1
InChi:InChI=1S/C12H10N2O2/c1-9(15)10-4-2-5-11(8-10)16-12-13-6-3-7-14-12/h2-8H,1H3
定義日:2016-11-21
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:1-(3-pyrimidin-2-yloxyphenyl)ethanone
7O4
7O4
表記:3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid
組成式:C8 H6 N2 O3
SMILES:c1c(occ1)c2nnc(c2)C(=O)O
InChi:InChI=1S/C8H6N2O3/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)
定義日:2016-11-21
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid
7UU
7UU
表記:~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide
組成式:C18 H18 N2 O3 S
SMILES:CN(CCCNC1=CC(=O)Oc2ccccc12)C(=O)c3sccc3
InChi:InChI=1S/C18H18N2O3S/c1-20(18(22)16-8-4-11-24-16)10-5-9-19-14-12-17(21)23-15-7-3-2-6-13(14)15/h2-4,6-8,11-12,19H,5,9-10H2,1H3
定義日:2016-12-28
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide
7XF
7XF
表記:(2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-sulfanyl-butanoic acid
組成式:C12 H19 N2 O7 P S
SMILES:Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCS)C(O)=O)c1O
InChi:InChI=1S/C12H19N2O7PS/c1-7-11(15)9(5-14-10(2-3-23)12(16)17)8(4-13-7)6-21-22(18,19)20/h4,10,14-15,23H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1
定義日:2017-02-03
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:(2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-sulfanyl-butanoic acid
6FW
6FW
表記:2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
組成式:C16 H15 Cl N5 O7 P S
SMILES:C1(N=C(N)Nc2n(c(nc12)Sc3ccc(Cl)cc3)C5C(C4C(COP(=O)(O)O4)O5)O)=O
InChi:InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1
定義日:2016-04-01
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
8LY
8LY
表記:N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
組成式:C23 H22 Cl F N6
SMILES:c5c(Cl)cc(c4cc(Nc1c3c(ncc1)cn(CC2CCNCC2)n3)ccn4)c(F)c5
InChi:InChI=1S/C23H22ClFN6/c24-16-1-2-19(25)18(11-16)21-12-17(5-9-27-21)29-20-6-10-28-22-14-31(30-23(20)22)13-15-3-7-26-8-4-15/h1-2,5-6,9-12,14-15,26H,3-4,7-8,13H2,(H,27,29)
定義日:2017-02-15
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
8ND
8ND
表記:(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
組成式:C37 H73 N O5
SMILES:C(COCCN)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)42-34-35(33-41-32-31-38)43-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1
定義日:2017-02-21
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate

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