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T1J
T1J
表記:2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol
組成式:C14 H13 N3 O
SMILES:c3(NCc1c(O)cccc1)nc2ccccc2n3
InChi:InChI=1S/C14H13N3O/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14/h1-8,18H,9H2,(H2,15,16,17)
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol
T1M
T1M
表記:(2R,3R)-1-benzyl-2-methylpiperidin-3-ol
組成式:C13 H19 N O
SMILES:c2(CN1C(C)C(CCC1)O)ccccc2
InChi:InChI=1S/C13H19NO/c1-11-13(15)8-5-9-14(11)10-12-6-3-2-4-7-12/h2-4,6-7,11,13,15H,5,8-10H2,1H3/t11-,13+/m1/s1
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:(2R,3R)-1-benzyl-2-methylpiperidin-3-ol
T1S
T1S
表記:4-[(3-chlorophenyl)methyl]morpholine
組成式:C11 H14 Cl N O
SMILES:C1CN(CCO1)Cc2cccc(Cl)c2
InChi:InChI=1S/C11H14ClNO/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9H2
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:4-[(3-chlorophenyl)methyl]morpholine
T1V
T1V
表記:1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
組成式:C10 H14 N2 O3 S2
SMILES:N1(CCN(CC1)C(C)=O)S(c2cccs2)(=O)=O
InChi:InChI=1S/C10H14N2O3S2/c1-9(13)11-4-6-12(7-5-11)17(14,15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
T1Y
T1Y
表記:1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
組成式:C12 H15 F N2 O3 S
SMILES:N2(CCN(S(c1cccc(c1)F)(=O)=O)CC2)C(=O)C
InChi:InChI=1S/C12H15FN2O3S/c1-10(16)14-5-7-15(8-6-14)19(17,18)12-4-2-3-11(13)9-12/h2-4,9H,5-8H2,1H3
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
T2G
T2G
表記:1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
組成式:C14 H20 N2 O
SMILES:N2(CCN(Cc1cccc(c1)C)CC2)C(=O)C
InChi:InChI=1S/C14H20N2O/c1-12-4-3-5-14(10-12)11-15-6-8-16(9-7-15)13(2)17/h3-5,10H,6-9,11H2,1-2H3
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
T2V
T2V
表記:1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one
組成式:C14 H16 N2 O S
SMILES:n2c(C1CCCN(C1)C(C)=O)sc3c2cccc3
InChi:InChI=1S/C14H16N2OS/c1-10(17)16-8-4-5-11(9-16)14-15-12-6-2-3-7-13(12)18-14/h2-3,6-7,11H,4-5,8-9H2,1H3/t11-/m1/s1
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one
T2Y
T2Y
表記:N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide
組成式:C10 H11 N O3
SMILES:c2cc1c(OCO1)cc2CNC(C)=O
InChi:InChI=1S/C10H11NO3/c1-7(12)11-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3,(H,11,12)
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide
T3G
T3G
表記:1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
組成式:C12 H14 F2 N2 O3 S
SMILES:N2(CCN(S(c1c(cccc1F)F)(=O)=O)CC2)C(=O)C
InChi:InChI=1S/C12H14F2N2O3S/c1-9(17)15-5-7-16(8-6-15)20(18,19)12-10(13)3-2-4-11(12)14/h2-4H,5-8H2,1H3
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
T3J
T3J
表記:1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one
組成式:C12 H14 F N O2
SMILES:c1(ccc(F)cc1)C2CN(C(C)=O)CCO2
InChi:InChI=1S/C12H14FNO2/c1-9(15)14-6-7-16-12(8-14)10-2-4-11(13)5-3-10/h2-5,12H,6-8H2,1H3/t12-/m0/s1
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one
T3V
T3V
表記:1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
組成式:C12 H15 F N2 O3 S
SMILES:N2(CCN(S(c1ccccc1F)(=O)=O)CC2)C(=O)C
InChi:InChI=1S/C12H15FN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
T47
T47
表記:1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
組成式:C13 H17 Cl N2 O
SMILES:N1(CCN(C(C)=O)CC1)Cc2cccc(c2)Cl
InChi:InChI=1S/C13H17ClN2O/c1-11(17)16-7-5-15(6-8-16)10-12-3-2-4-13(14)9-12/h2-4,9H,5-8,10H2,1H3
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
T4D
T4D
表記:2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
組成式:C13 H15 N3 O3 S
SMILES:N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O
InChi:InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
T4J
T4J
表記:N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
組成式:C13 H16 N2 O2 S
SMILES:N1(CCSCC1)C(c2cccc(c2)NC(C)=O)=O
InChi:InChI=1S/C13H16N2O2S/c1-10(16)14-12-4-2-3-11(9-12)13(17)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3,(H,14,16)
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
T4M
T4M
表記:N-[(1R)-1-(naphthalen-1-yl)ethyl]acetamide
組成式:C14 H15 N O
SMILES:c1(cccc2c1cccc2)C(NC(=O)C)C
InChi:InChI=1S/C14H15NO/c1-10(15-11(2)16)13-9-5-7-12-6-3-4-8-14(12)13/h3-10H,1-2H3,(H,15,16)/t10-/m1/s1
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:N-[(1R)-1-(naphthalen-1-yl)ethyl]acetamide
T4V
T4V
表記:1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one
組成式:C17 H20 N2 O
SMILES:N1(CCN(CC1)C(C)=O)Cc2cccc3ccccc23
InChi:InChI=1S/C17H20N2O/c1-14(20)19-11-9-18(10-12-19)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8H,9-13H2,1H3
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one
T4Y
T4Y
表記:1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
組成式:C15 H22 N2 O
SMILES:N2(CCCN(Cc1ccccc1C)CC2)C(=O)C
InChi:InChI=1S/C15H22N2O/c1-13-6-3-4-7-15(13)12-16-8-5-9-17(11-10-16)14(2)18/h3-4,6-7H,5,8-12H2,1-2H3
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
BQU
BQU
表記:3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
組成式:C19 H18 N2 O3 S
SMILES:Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2
InChi:InChI=1S/C19H18N2O3S/c20-16-8-6-14(10-13(16)7-9-19(22)23)17-12-25-18(21-17)11-24-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,20H2,(H,22,23)
定義日:2019-03-05
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
BS0
BS0
表記:6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
組成式:C19 H16 N2 O2 S
SMILES:O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3
InChi:InChI=1S/C19H16N2O2S/c22-18-9-7-13-10-14(6-8-16(13)20-18)17-12-24-19(21-17)11-23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11H2,(H,20,22)
定義日:2019-03-05
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1~{H}-quinolin-2-one
VMC
VMC
表記:2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol
組成式:C23 H27 N3 O2
SMILES:Oc1c(OC)cc(cc1)c2n(cnc2c3ccccc3)CCC4N(CCC4)C
InChi:InChI=1S/C23H27N3O2/c1-25-13-6-9-19(25)12-14-26-16-24-22(17-7-4-3-5-8-17)23(26)18-10-11-20(27)21(15-18)28-2/h3-5,7-8,10-11,15-16,19,27H,6,9,12-14H2,1-2H3/t19-/m0/s1
定義日:2019-09-06
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol
J8T
J8T
表記:[(3~{R})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
組成式:C6 H14 N O6 P
SMILES:CC(C)(CO[P](O)(O)=O)[CH](O)C(N)=O
InChi:InChI=1S/C6H14NO6P/c1-6(2,4(8)5(7)9)3-13-14(10,11)12/h4,8H,3H2,1-2H3,(H2,7,9)(H2,10,11,12)/t4-/m0/s1
定義日:2019-02-11
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:[(3~{R})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
CO0
CO0
表記:(3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione
組成式:C17 H14 N2 O2
SMILES:CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccccc3
InChi:InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-
定義日:2019-05-10
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:(3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione
CQ9
CQ9
表記:(3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
組成式:C17 H14 N2 O3
SMILES:CN1C(=O)c2ccccc2NC(=O)[C]13O[CH]3c4ccccc4
InChi:InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17+/m0/s1
定義日:2019-05-10
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:(3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
EAR
EAR
表記:ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate
組成式:C17 H16 Cl N3 O3
SMILES:CCOC(=O)CN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C
InChi:InChI=1S/C17H16ClN3O3/c1-3-24-16(23)10-20-11(2)8-15(22)21-9-14(19-17(20)21)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3
定義日:2019-12-04
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate
M6O
M6O
表記:lauric acid functionalized hexamolybdoaluminate
組成式:C16 H30 Al Mo6 N O25
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC(=O)N[C]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79C1)[O]%10%11C2
InChi:InChI=1S/C16H30NO4.Al.6Mo.12H2O.9O/c1-2-3-4-5-6-7-8-9-10-11-15(21)17-16(12-18,13-19)14-20
定義日:2020-01-23
最終更新日:2020-03-13
公開日:2020-03-18

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