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M5N
M5N
表記:4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one
組成式:C11 H16 N2 O
SMILES:CC(C)C1=NC(=O)N=C2CCCC[CH]12
InChi:InChI=1S/C11H16N2O/c1-7(2)10-8-5-3-4-6-9(8)12-11(14)13-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one
M6H
M6H
表記:2-(phenylmethyl)imidazolidine
組成式:C10 H14 N2
SMILES:C1CNC(Cc2ccccc2)N1
InChi:InChI=1S/C10H14N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,10-12H,6-8H2
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:2-(phenylmethyl)imidazolidine
M6Z
M6Z
表記:5-iodanyl-~{N}-methyl-1~{H}-indazole-3-carboxamide
組成式:C9 H8 I N3 O
SMILES:CNC(=O)c1n[nH]c2ccc(I)cc12
InChi:InChI=1S/C9H8IN3O/c1-11-9(14)8-6-4-5(10)2-3-7(6)12-13-8/h2-4H,1H3,(H,11,14)(H,12,13)
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:5-iodanyl-~{N}-methyl-1~{H}-indazole-3-carboxamide
M75
M75
表記:~{N}-cyclopropyl-1~{H}-imidazole-4-sulfonamide
組成式:C6 H9 N3 O2 S
SMILES:O=[S](=O)(NC1CC1)c2c[nH]cn2
InChi:InChI=1S/C6H9N3O2S/c10-12(11,9-5-1-2-5)6-3-7-4-8-6/h3-5,9H,1-2H2,(H,7,8)
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:~{N}-cyclopropyl-1~{H}-imidazole-4-sulfonamide
M78
M78
表記:~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide
組成式:C12 H14 N2 O
SMILES:CNC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChi:InChI=1S/C12H14N2O/c1-7-8(2)14-11-5-4-9(6-10(7)11)12(15)13-3/h4-6,14H,1-3H3,(H,13,15)
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide
97T
97T
表記:2-(1,2-oxazol-5-yl)phenol
組成式:C9 H7 N O2
SMILES:Oc1ccccc1c2oncc2
InChi:InChI=1S/C9H7NO2/c11-8-4-2-1-3-7(8)9-5-6-10-12-9/h1-6,11H
定義日:2017-04-28
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:2-(1,2-oxazol-5-yl)phenol
MJE
MJE
表記:4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
組成式:C20 H12 Cl2 N2 O3 S
SMILES:Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl
InChi:InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)
定義日:2019-10-15
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
E79
E79
表記:(3R)-3-[[(1R)-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]butanoic acid
組成式:C6 H11 N O5
SMILES:C[CH](CC(O)=O)N[CH](O)C(O)=O
InChi:InChI=1S/C6H11NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h3,5,7,10H,2H2,1H3,(H,8,9)(H,11,12)/t3-,5-/m1/s1
定義日:2019-11-06
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(3~{R})-3-[[(1~{R})-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]butanoic acid
EXU
EXU
表記:1,3,7-trimethyl-9H-purine-2,6,8-trione
組成式:C8 H10 N4 O3
SMILES:CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O
InChi:InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
定義日:2020-02-18
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:1,3,7-trimethyl-9~{H}-purine-2,6,8-trione
Y8A
Y8A
表記:9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline
組成式:C20 H19 Cl N2 O
SMILES:c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4)Cl
InChi:InChI=1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3
定義日:2019-11-29
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline
QX1
QX1
表記:3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
組成式:C26 H30 N6 O2
SMILES:c24c(c1ccc(c(c1)OC)OC)cnn2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N
InChi:InChI=1S/C26H30N6O2/c1-31-13-11-19(12-14-31)29-25-23(17-7-5-4-6-8-17)24(27)32-26(30-25)20(16-28-32)18-9-10-21(33-2)22(15-18)34-3/h4-10,15-16,19H,11-14,27H2,1-3H3,(H,29,30)
定義日:2020-01-10
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
MX8
MX8
表記:4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
組成式:C18 H28 N2 O4
SMILES:CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(=O)NO
InChi:InChI=1S/C18H28N2O4/c1-4-5-6-7-12-24-15-10-8-14(9-11-15)17(21)19-16(13(2)3)18(22)20-23/h8-11,13,16,23H,4-7,12H2,1-3H3,(H,19,21)(H,20,22)/t16-/m0/s1
定義日:2019-10-28
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
RU3
RU3
表記:ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)
組成式:C2 H18 N8 O5 Ru2
SMILES:N[Ru](O[Ru](N)(N)(N)(N)OC=O)(N)(N)(N)OC=O
InChi:InChI=1S/2CH2O2.8H2N.O.2Ru/c2*2-1-3
定義日:2019-11-26
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)
SHN
SHN
表記:3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
組成式:C42 H46 N4 O16
SMILES:C4(C)(c5cc1nc(c(c1CC(O)=O)CCC(O)=O)cc2C(=C(c(n2)cc3nc(C(C)(C3CCC(=O)O)CC(O)=O)cc(C4CCC(O)=O)n5)CC(O)=O)CCC(=O)O)CC(O)=O
InChi:InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23?,24?,41-,42-/m0/s1
定義日:2019-06-20
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
OOY
OOY
表記:N-[2,4-bis(morpholin-4-yl)phenyl]-3-phenoxybenzamide
組成式:C27 H29 N3 O4
SMILES:c2cc(c(N1CCOCC1)cc2N3CCOCC3)NC(=O)c4cc(ccc4)Oc5ccccc5
InChi:InChI=1S/C27H29N3O4/c31-27(21-5-4-8-24(19-21)34-23-6-2-1-3-7-23)28-25-10-9-22(29-11-15-32-16-12-29)20-26(25)30-13-17-33-18-14-30/h1-10,19-20H,11-18H2,(H,28,31)
定義日:2019-07-02
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:N-[2,4-bis(morpholin-4-yl)phenyl]-3-phenoxybenzamide
OQJ
OQJ
表記:N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide
組成式:C22 H17 Cl N4 O3 S
SMILES:c1cc(c(cc1Cl)NC(Nc4ccc2c(sc(n2)NC(=O)c3ccccc3)c4)=O)OC
InChi:InChI=1S/C22H17ClN4O3S/c1-30-18-10-7-14(23)11-17(18)25-21(29)24-15-8-9-16-19(12-15)31-22(26-16)27-20(28)13-5-3-2-4-6-13/h2-12H,1H3,(H2,24,25,29)(H,26,27,28)
定義日:2019-07-02
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide
OQM
OQM
表記:2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
組成式:C21 H17 F3 N6 O
SMILES:c3(c1cnccc1)nc2nc(c(c(C)n2n3)CC(=O)Nc4cc(ccc4)C(F)(F)F)C
InChi:InChI=1S/C21H17F3N6O/c1-12-17(10-18(31)27-16-7-3-6-15(9-16)21(22,23)24)13(2)30-20(26-12)28-19(29-30)14-5-4-8-25-11-14/h3-9,11H,10H2,1-2H3,(H,27,31)
定義日:2019-07-02
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
OQS
OQS
表記:N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
組成式:C21 H15 Cl F3 N5 O3
SMILES:c4c(n3ncc2C(N(CC(Nc1c(ccc(C(F)(F)F)c1)Cl)=O)C=Nc23)=O)ccc(c4)OC
InChi:InChI=1S/C21H15ClF3N5O3/c1-33-14-5-3-13(4-6-14)30-19-15(9-27-30)20(32)29(11-26-19)10-18(31)28-17-8-12(21(23,24)25)2-7-16(17)22/h2-9,11H,10H2,1H3,(H,28,31)
定義日:2019-07-02
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
RLG
RLG
表記:(4R)-1-methyl-4-phenylpyrrolidin-2-one
組成式:C11 H13 N O
SMILES:CN1CC(CC1=O)c2ccccc2
InChi:InChI=1S/C11H13NO/c1-12-8-10(7-11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1
定義日:2020-02-17
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:(4R)-1-methyl-4-phenylpyrrolidin-2-one
RLS
RLS
表記:(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
組成式:C16 H22 N2 O3 S
SMILES:CN1C(CC(C1)c2ccc(cc2)S(N3CCCCC3)(=O)=O)=O
InChi:InChI=1S/C16H22N2O3S/c1-17-12-14(11-16(17)19)13-5-7-15(8-6-13)22(20,21)18-9-3-2-4-10-18/h5-8,14H,2-4,9-12H2,1H3/t14-/m0/s1
定義日:2020-02-17
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
RLV
RLV
表記:4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide
組成式:C14 H20 N2 O3 S
SMILES:CN2C(CC(c1ccc(S(NCCC)(=O)=O)cc1)C2)=O
InChi:InChI=1S/C14H20N2O3S/c1-3-8-15-20(18,19)13-6-4-11(5-7-13)12-9-14(17)16(2)10-12/h4-7,12,15H,3,8-10H2,1-2H3/t12-/m0/s1
定義日:2020-02-17
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide
RLY
RLY
表記:N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
組成式:C23 H30 N2 O5 S
SMILES:c3(ccc(C1CN(C)C(C1)=O)c(c2cc(c(cc2)OC)OC)c3)S(N(CC)CC)(=O)=O
InChi:InChI=1S/C23H30N2O5S/c1-6-25(7-2)31(27,28)18-9-10-19(17-13-23(26)24(3)15-17)20(14-18)16-8-11-21(29-4)22(12-16)30-5/h8-12,14,17H,6-7,13,15H2,1-5H3/t17-/m1/s1
定義日:2020-02-17
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
LW7
LW7
表記:1-(2-phenylethyl)-3,4-dihydroisoquinoline
組成式:C17 H17 N
SMILES:C1Cc2ccccc2C(=N1)CCc3ccccc3
InChi:InChI=1S/C17H17N/c1-2-6-14(7-3-1)10-11-17-16-9-5-4-8-15(16)12-13-18-17/h1-9H,10-13H2
定義日:2019-03-05
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:1-(2-phenylethyl)-3,4-dihydroisoquinoline
LW9
LW9
表記:3-ethylheptane
組成式:C9 H20
SMILES:CCCCC(CC)CC
InChi:InChI=1S/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3
定義日:2019-03-05
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:3-ethylheptane
N6W
N6W
表記:benzo[b][1]benzazepine-11-carboxamide
組成式:C15 H12 N2 O
SMILES:NC(=O)N1c2ccccc2C=Cc3ccccc13
InChi:InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
定義日:2019-11-14
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:benzo[b][1]benzazepine-11-carboxamide

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