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JA7
JA7
表記:5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid
組成式:C29 H29 N3 O9 S2
SMILES:c3(S(NC(c1c(cccc1)OCCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC(=O)C=Cc4c3
InChi:InChI=1S/C29H29N3O9S2/c33-25-13-10-19-16-21(11-12-23(19)30-25)43(39,40)31-28(29(38)32(18-27(36)37)17-20-6-5-15-42-20)22-7-1-2-8-24(22)41-14-4-3-9-26(34)35/h1-2,5-8,10-13,15-16,28,31H,3-4,9,14,17-18H2,(H,30,33)(H,34,35)(H,36,37)/t28-/m1/s1
定義日:2018-08-27
最終更新日:2018-10-12
公開日:2018-10-17
識別子（ID）:5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid
JAJ
JAJ
表記:4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid
組成式:C28 H27 N3 O9 S2
SMILES:N(C(c1c(cccc1)OCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O
InChi:InChI=1S/C28H27N3O9S2/c32-24-12-9-18-15-20(10-11-22(18)29-24)42(38,39)30-27(21-6-1-2-7-23(21)40-13-3-8-25(33)34)28(37)31(17-26(35)36)16-19-5-4-14-41-19/h1-2,4-7,9-12,14-15,27,30H,3,8,13,16-17H2,(H,29,32)(H,33,34)(H,35,36)/t27-/m1/s1
定義日:2018-08-27
最終更新日:2018-10-12
公開日:2018-10-17
識別子（ID）:4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid
9R0
9R0
表記:2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
組成式:C28 H25 Cl2 N3 O4 S
SMILES:c7c(Cl)c(c2noc(C1CC1)c2COC3CC6(C3)CN(c4sc5c(n4)ccc(c5)C(O)=O)CC6)c(cc7)Cl
InChi:InChI=1S/C28H25Cl2N3O4S/c29-19-2-1-3-20(30)23(19)24-18(25(37-32-24)15-4-5-15)13-36-17-11-28(12-17)8-9-33(14-28)27-31-21-7-6-16(26(34)35)10-22(21)38-27/h1-3,6-7,10,15,17H,4-5,8-9,11-14H2,(H,34,35)/t17-,28+
定義日:2018-06-26
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:2-[(2r,4s)-2-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
9R3
9R3
表記:2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid
組成式:C29 H27 Cl2 N3 O4 S
SMILES:OC(c1cc2c(cc1)nc(s2)N3CC4C(C(C3)CCC4)OCc5c(onc5c6c(cccc6Cl)Cl)C7CC7)=O
InChi:InChI=1S/C29H27Cl2N3O4S/c30-20-5-2-6-21(31)24(20)25-19(27(38-33-25)15-7-8-15)14-37-26-17-3-1-4-18(26)13-34(12-17)29-32-22-10-9-16(28(35)36)11-23(22)39-29/h2,5-6,9-11,15,17-18,26H,1,3-4,7-8,12-14H2,(H,35,36)/t17-,18+,26-
定義日:2018-06-26
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:2-[(9-anti)-9-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid
9UQ
9UQ
表記:(3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione
組成式:C13 H16 N2 O2
SMILES:CC[C]1(CCC(=O)NC1=O)c2ccc(N)cc2
InChi:InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1
定義日:2017-07-14
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione
9V2
9V2
表記:(3~{S})-3-ethyl-3-methyl-pyrrolidine-2,5-dione
組成式:C7 H11 N O2
SMILES:CC[C]1(C)CC(=O)NC1=O
InChi:InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m0/s1
定義日:2017-07-14
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(3~{S})-3-ethyl-3-methyl-pyrrolidine-2,5-dione
BFK
BFK
表記:[3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol
組成式:C24 H30 N6 O3 S
SMILES:CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O
InChi:InChI=1S/C24H30N6O3S/c1-17-15-25-24(28-23(17)26-19-6-4-5-18(11-19)16-31)27-20-12-21(14-22(13-20)34(3,32)33)30-9-7-29(2)8-10-30/h4-6,11-15,31H,7-10,16H2,1-3H3,(H2,25,26,27,28)
定義日:2017-09-29
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:[3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol
9Z9
9Z9
表記:(3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en
組成式:C34 H56 O5
SMILES:CC34C2C(OC1(OCC(CC1)C)C2C)CC3C5C(CC4)C6(C)C(=CC5)CC(CC6)OCCC(COC)COC
InChi:InChI=1S/C34H56O5/c1-22-9-15-34(38-19-22)23(2)31-30(39-34)18-29-27-8-7-25-17-26(37-16-12-24(20-35-5)21-36-6)10-13-32(25,3)28(27)11-14-33(29,31)4/h7,22-24,26-31H,8-21H2,1-6H3/t22-,23+,26+,27-,28+,29+,30+,31+,32+,33+,34-/m1/s1
定義日:2018-09-07
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en
F8D
F8D
表記:1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one
組成式:C13 H14 Cl N O3
SMILES:c1cc3c(cc1Cl)C2N(C(C)=O)CC(C2O3)CO
InChi:InChI=1S/C13H14ClNO3/c1-7(17)15-5-8(6-16)13-12(15)10-4-9(14)2-3-11(10)18-13/h2-4,8,12-13,16H,5-6H2,1H3/t8-,12-,13-/m0/s1
定義日:2018-03-13
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one
F9B
F9B
表記:2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol
組成式:C16 H21 N O4
SMILES:OCC(CO)NC[CH](O)COc1cccc2ccccc12
InChi:InChI=1S/C16H21NO4/c18-9-13(10-19)17-8-14(20)11-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-7,13-14,17-20H,8-11H2/t14-/m0/s1
定義日:2018-06-12
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol
FGQ
FGQ
表記:7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol
組成式:C16 H12 F N O3 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)c2cc(F)c(O)c3ncccc23
InChi:InChI=1S/C16H12FNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3
定義日:2018-06-28
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol
GDH
GDH
表記:7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine
組成式:C24 H26 N2 O2
SMILES:COc1cccc(OCc2cc(C)ccn2)c1c3ccc4CCNCCc4c3
InChi:InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3
定義日:2018-09-12
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine
BLJ
BLJ
表記:(2S)-2-amino-4-[hydroxy(methyl)arsoryl]butanoic acid
組成式:C5 H12 As N O4
SMILES:[As](CCC(C(=O)O)N)(=O)(O)C
InChi:InChI=1S/C5H12AsNO4/c1-6(10,11)3-2-4(7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
定義日:2017-08-14
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(2S)-2-amino-4-[hydroxy(methyl)arsoryl]butanoic acid
GRY
GRY
表記:~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
組成式:C12 H14 N4
SMILES:Cc1cc(C)nc(Nc2ccc(N)cc2)n1
InChi:InChI=1S/C12H14N4/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
定義日:2018-06-01
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
GV1
GV1
表記:~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine
組成式:C10 H13 N3 S
SMILES:CN(C)c1ncnc2sc(C)c(C)c12
InChi:InChI=1S/C10H13N3S/c1-6-7(2)14-10-8(6)9(13(3)4)11-5-12-10/h5H,1-4H3
定義日:2018-06-01
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine
GW1
GW1
表記:(4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone
組成式:C10 H14 Cl N3 O
SMILES:Cn1ncc(Cl)c1C(=O)N2CCCCC2
InChi:InChI=1S/C10H14ClN3O/c1-13-9(8(11)7-12-13)10(15)14-5-3-2-4-6-14/h7H,2-6H2,1H3
定義日:2018-06-01
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone
CXJ
CXJ
表記:(2S)-(3,5-difluorophenyl)(hydroxy)acetic acid
組成式:C8 H6 F2 O3
SMILES:c1c(cc(F)cc1C(C(O)=O)O)F
InChi:InChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m0/s1
定義日:2017-10-05
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(2S)-(3,5-difluorophenyl)(hydroxy)acetic acid
CZD
CZD
表記:(8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide
組成式:C47 H61 N11 O7
SMILES:c1(ncc(c(n1)C)C(NC(CCN)C(N(C)C4c2cc(c(cc2)OCCN)c3c(ccc(c3)CC(NC(C(C)NC4=O)=O)C(=O)NCC=N)OCCN)=O)=O)c5ccc(C(C)(C)C)cc5
InChi:InChI=1S/C47H61N11O7/c1-27-35(26-53-41(54-27)30-8-11-32(12-9-30)47(3,4)5)43(60)56-36(15-16-48)46(63)58(6)40-31-10-14-39(65-22-19-51)34(25-31)33-23-29(7-13-38(33)64-21-18-50)24-37(44(61)52-20-17-49)57-42(59)28(2)55-45(40)62/h7-14,17,23,25-26,28,36-37,40,49H,15-16,18-22,24,48,50-51H2,1-6H3,(H,52,61)(H,55,62)(H,56,60)(H,57,59)/b49-17-/t28-,36-,37-,40-/m0/s1
定義日:2017-10-06
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide
D0G
D0G
表記:(14S)-14-methylhexadecanoic acid
組成式:C17 H34 O2
SMILES:C(CCCCCCCCCCC(C)CC)CC(O)=O
InChi:InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1
定義日:2017-10-11
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(14S)-14-methylhexadecanoic acid
D3B
D3B
表記:1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
組成式:C15 H17 N3 O4 S
SMILES:Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1
InChi:InChI=1S/C15H17N3O4S/c1-9-3-4-10(2)12(7-9)17-15(20)18-13-8-11(23(16,21)22)5-6-14(13)19/h3-8,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
定義日:2017-12-15
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
JMA
JMA
表記:4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol
組成式:C11 H12 Cl2 N2 O
SMILES:c1c(c(Cl)cc2n(CCCCO)cnc12)Cl
InChi:InChI=1S/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2
定義日:2018-09-11
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol
JMD
JMD
表記:4-(2-hydroxyethyl)benzonitrile
組成式:C9 H9 N O
SMILES:C(c1ccc(CCO)cc1)#N
InChi:InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2
定義日:2018-09-11
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:4-(2-hydroxyethyl)benzonitrile
JMG
JMG
表記:5-phenylthiophene-2-carboxylic acid
組成式:C11 H8 O2 S
SMILES:c2c(c1ccc(C(O)=O)s1)cccc2
InChi:InChI=1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
定義日:2018-09-11
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:5-phenylthiophene-2-carboxylic acid
JMJ
JMJ
表記:N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
組成式:C8 H7 N3 O2 S2
SMILES:c2coc(C(Nc1nnc(SC)s1)=O)c2
InChi:InChI=1S/C8H7N3O2S2/c1-14-8-11-10-7(15-8)9-6(12)5-3-2-4-13-5/h2-4H,1H3,(H,9,10,12)
定義日:2018-09-11
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
JMM
JMM
表記:[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone
組成式:C13 H16 N2 O3
SMILES:C3N(C(=O)C1CC1)CCN(C(c2ccco2)=O)C3
InChi:InChI=1S/C13H16N2O3/c16-12(10-3-4-10)14-5-7-15(8-6-14)13(17)11-2-1-9-18-11/h1-2,9-10H,3-8H2
定義日:2018-09-11
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone

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