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O3Z
O3Z
表記:(2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid
組成式:C11 H17 N2 O8 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO)C(O)=O)c1O
InChi:InChI=1S/C11H17N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2,9,13-15H,3-5H2,1H3,(H,16,17)(H2,18,19,20)/t9-/m1/s1
定義日:2020-01-28
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:(2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid
T9J
T9J
表記:Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
組成式:C14 H15 Br N2 O3
SMILES:N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O
InChi:InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1
定義日:2020-03-18
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
T9M
T9M
表記:N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
組成式:C9 H16 N2 O3
SMILES:N(C(C)=O)C(C(=O)NCC=C)C(C)O
InChi:InChI=1S/C9H16N2O3/c1-4-5-10-9(14)8(6(2)12)11-7(3)13/h4,6,8,12H,1,5H2,2-3H3,(H,10,14)(H,11,13)/t6-,8+/m0/s1
定義日:2020-03-18
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
T9P
T9P
表記:N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide
組成式:C9 H15 N3 O3
SMILES:N(C(CC(N)=O)C(NCC=C)=O)C(C)=O
InChi:InChI=1S/C9H15N3O3/c1-3-4-11-9(15)7(5-8(10)14)12-6(2)13/h3,7H,1,4-5H2,2H3,(H2,10,14)(H,11,15)(H,12,13)/t7-/m0/s1
定義日:2020-03-18
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide
SXG
SXG
表記:2,3,4,5,6-pentafluoro-N-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)benzenesulfonamide
組成式:C12 H3 F9 N2 O4 S2
SMILES:N[S](=O)(=O)c1c(F)c(F)c(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChi:InChI=1S/C12H3F9N2O4S2/c13-1-2(14)6(18)12(7(19)3(1)15)29(26,27)23-10-4(16)8(20)11(28(22,24)25)9(21)5(10)17/h23H,(H2,22,24,25)
定義日:2019-07-26
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3,5,6-tetrakis(fluoranyl)-4-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]sulfonylamino]benzenesulfonamide
AYR
AYR
表記:(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
組成式:C17 H19 N O3
SMILES:C(c2ccc1OCOc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O
InChi:InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
定義日:2018-12-13
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
C6O
C6O
表記:6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
組成式:C34 H39 Cl F N7 O2
SMILES:CCC(=O)N1CCC[CH](C1)N2C(=O)C(=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(F)c6Cl
InChi:InChI=1S/C34H39ClFN7O2/c1-5-29(44)42-13-7-8-24(20-42)43-32-26(22(3)30(33(43)45)25-9-6-10-27(36)31(25)35)19-37-34(39-32)38-23-11-12-28(21(2)18-23)41-16-14-40(4)15-17-41/h6,9-12,18-19,24H,5,7-8,13-17,20H2,1-4H3,(H,37,38,39)/t24-/m0/s1
定義日:2019-04-11
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3~{S})-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
C9U
C9U
表記:4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
組成式:C24 H26 N8
SMILES:CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCNCC4)n2)c(n1)c5cccnc5
InChi:InChI=1S/C24H26N8/c1-2-32-17-21(23(30-32)18-4-3-10-26-16-18)22-9-11-27-24(29-22)28-19-5-7-20(8-6-19)31-14-12-25-13-15-31/h3-11,16-17,25H,2,12-15H2,1H3,(H,27,28,29)
定義日:2019-04-23
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
U0M
U0M
表記:5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine
組成式:C9 H12 F N3 S
SMILES:C=1CCN(CC=1F)Cc2nnc(C)s2
InChi:InChI=1S/C9H12FN3S/c1-7-11-12-9(14-7)6-13-4-2-3-8(10)5-13/h3H,2,4-6H2,1H3
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine
U0P
U0P
表記:N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
組成式:C10 H15 N3 O2
SMILES:C(N(C)Cc1noc(c1)C)(NC2CC2)=O
InChi:InChI=1S/C10H15N3O2/c1-7-5-9(12-15-7)6-13(2)10(14)11-8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,11,14)
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
U0S
U0S
表記:(5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
組成式:C11 H15 N3 O
SMILES:C3CC2(CN(c1nccnc1)CC2)CO3
InChi:InChI=1S/C11H15N3O/c1-5-14(10-7-12-3-4-13-10)8-11(1)2-6-15-9-11/h3-4,7H,1-2,5-6,8-9H2/t11-/m0/s1
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:(5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
U0V
U0V
表記:2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
組成式:C14 H13 F N2 O
SMILES:c2(CCNC(c1c(F)cccc1)=O)ccncc2
InChi:InChI=1S/C14H13FN2O/c15-13-4-2-1-3-12(13)14(18)17-10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H,17,18)
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
U0Y
U0Y
表記:1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one
組成式:C14 H18 N2 O2
SMILES:N2(CCN(C(c1ccc(cc1)C)=O)CC2)C(C)=O
InChi:InChI=1S/C14H18N2O2/c1-11-3-5-13(6-4-11)14(18)16-9-7-15(8-10-16)12(2)17/h3-6H,7-10H2,1-2H3
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one
U1A
U1A
表記:1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
組成式:C13 H18 N2 O3 S
SMILES:N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C
InChi:InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
U1D
U1D
表記:N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
組成式:C11 H14 N2 O2 S
SMILES:N(NC(C)=O)C(c2cc1CCCCc1s2)=O
InChi:InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15)
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
U1G
U1G
表記:1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
組成式:C11 H14 N2 O3
SMILES:N1(CCN(CC1)C(C)=O)C(c2ccco2)=O
InChi:InChI=1S/C11H14N2O3/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
U1M
U1M
表記:1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
組成式:C14 H20 N2 O3 S
SMILES:N2(CCN(S(c1ccc(cc1C)C)(=O)=O)CC2)C(C)=O
InChi:InChI=1S/C14H20N2O3S/c1-11-4-5-14(12(2)10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
U1V
U1V
表記:1-(4-fluoro-2-methylphenyl)methanesulfonamide
組成式:C8 H10 F N O2 S
SMILES:c1cc(CS(N)(=O)=O)c(C)cc1F
InChi:InChI=1S/C8H10FNO2S/c1-6-4-8(9)3-2-7(6)5-13(10,11)12/h2-4H,5H2,1H3,(H2,10,11,12)
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:1-(4-fluoro-2-methylphenyl)methanesulfonamide
KDZ
KDZ
表記:(3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
組成式:C16 H16 B O5 S
SMILES:OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
InChi:InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m0/s1
定義日:2019-05-14
最終更新日:2020-04-09
公開日:2020-03-25
識別子（ID）:(4~{R})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
KL8
KL8
表記:(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
組成式:C16 H16 B O5 S
SMILES:OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
InChi:InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m1/s1
定義日:2019-06-04
最終更新日:2020-04-09
公開日:2020-03-25
識別子（ID）:(4~{S})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
IEF
IEF
表記:propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate
組成式:C16 H32 F O2 P
SMILES:FP(=O)(OC(C)C)CCCCCCCCCCCC=C
InChi:InChI=1S/C16H32FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-15-20(17,18)19-16(2)3/h4,16H,1,5-15H2,2-3H3/t20-/m1/s1
定義日:2014-12-11
最終更新日:2020-04-08
公開日:2015-03-11
識別子（ID）:propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate
3CK
3CK
表記:beta-D-tagatofuranosyl alpha-D-glucopyranoside
組成式:C12 H22 O11
SMILES:O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO
InChi:InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11-,12+/m1/s1
定義日:2014-07-28
最終更新日:2020-04-08
公開日:2014-08-06
識別子（ID）:beta-D-tagatofuranosyl alpha-D-glucopyranoside
29E
29E
表記:(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
組成式:C18 H19 N O S
SMILES:O(c1cccc2c1cccc2)C(c3sccc3)CCNC
InChi:InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
別名:Duloxetine
定義日:2013-09-11
最終更新日:2020-04-05
公開日:2013-10-16
識別子（ID）:(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
J02
J02
表記:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
組成式:C14 H17 N5 O6 S
SMILES:CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O
InChi:InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)
定義日:2019-01-08
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
5U0
5U0
表記:s-farnesyl-l-cysteine methyl ester
組成式:C19 H33 N O2 S
SMILES:COC(=O)[CH](N)CSCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1
定義日:2015-12-02
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:methyl (2~{R})-2-azanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate

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