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O1O
O1O
表記:1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
組成式:C21 H19 F3 N2 O7 S
SMILES:CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)C3=C(O)CCCC3=O
InChi:InChI=1S/C21H19F3N2O7S/c1-10-11(19(30)17-12(27)5-4-6-13(17)28)7-8-14(34(3,32)33)18(10)26-16(29)9-15(21(22,23)24)25(2)20(26)31/h7-9,27H,4-6H2,1-3H3
定義日:2023-01-20
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
Q40
Q40
表記:1-(2-phenylethyl)piperidine-4-carboxamide
組成式:C14 H20 N2 O
SMILES:NC(=O)C1CCN(CCc2ccccc2)CC1
InChi:InChI=1S/C14H20N2O/c15-14(17)13-7-10-16(11-8-13)9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,15,17)
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1-(2-phenylethyl)piperidine-4-carboxamide
Q49
Q49
表記:(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
組成式:C11 H12 F N O2
SMILES:CN1CCC(Oc2cc(F)ccc2)C1=O
InChi:InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
Q4L
Q4L
表記:methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
組成式:C12 H15 F N2 O2
SMILES:COC(=O)N1CCN(CC1)c1ccc(F)cc1
InChi:InChI=1S/C12H15FN2O2/c1-17-12(16)15-8-6-14(7-9-15)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
NN0
NN0
表記:6-chloranyl-3-cyclopentyl-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
組成式:C21 H19 Cl N2 O5
SMILES:CN1C(=O)N(C2CCCC2)C(=O)c3cc(Cl)c(cc13)C(=O)C4=C(O)C=CCC4=O
InChi:InChI=1S/C21H19ClN2O5/c1-23-15-10-12(19(27)18-16(25)7-4-8-17(18)26)14(22)9-13(15)20(28)24(21(23)29)11-5-2-3-6-11/h4,7,9-11,25H,2-3,5-6,8H2,1H3
定義日:2023-01-17
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:6-chloranyl-3-cyclopentyl-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
Q4U
Q4U
表記:N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide
組成式:C9 H14 N2 O2
SMILES:O=C(N(CC)CC)c1cc(C)no1
InChi:InChI=1S/C9H14N2O2/c1-4-11(5-2)9(12)8-6-7(3)10-13-8/h6H,4-5H2,1-3H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide
O36
O36
表記:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione
組成式:C20 H18 N2 O5
SMILES:CN1C(=O)N(CC#C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
InChi:InChI=1S/C20H18N2O5/c1-4-10-22-19(26)16-11(2)12(8-9-13(16)21(3)20(22)27)18(25)17-14(23)6-5-7-15(17)24/h1,8-9,23H,5-7,10H2,2-3H3
定義日:2023-01-20
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione
Q5H
Q5H
表記:3-acetamido-2-methylbenzoic acid
組成式:C10 H11 N O3
SMILES:O=C(C)Nc1cccc(c1C)C(=O)O
InChi:InChI=1S/C10H11NO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:3-acetamido-2-methylbenzoic acid
Q5L
Q5L
表記:N-(propan-2-yl)-1H-pyrazole-3-carboxamide
組成式:C7 H11 N3 O
SMILES:O=C(NC(C)C)c1cc[NH]n1
InChi:InChI=1S/C7H11N3O/c1-5(2)9-7(11)6-3-4-8-10-6/h3-5H,1-2H3,(H,8,10)(H,9,11)
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:N-(propan-2-yl)-1H-pyrazole-3-carboxamide
Q5U
Q5U
表記:1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine
組成式:C10 H13 N O2
SMILES:CNCC1COc2ccccc2O1
InChi:InChI=1S/C10H13NO2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8/h2-5,8,11H,6-7H2,1H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine
O3Q
O3Q
表記:3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
組成式:C17 H19 N5 O3
SMILES:CCCCN1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O
InChi:InChI=1S/C17H19N5O3/c1-4-5-8-22-17(25)14-10(2)11(6-7-13(14)19-20-22)15(23)12-9-18-21(3)16(12)24/h6-7,9,18H,4-5,8H2,1-3H3
定義日:2023-01-20
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
Q63
Q63
表記:ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
組成式:C9 H12 F N O4
SMILES:Cc1cc(no1)C(O)C(F)C(=O)OCC
InChi:InChI=1S/C9H12FNO4/c1-3-14-9(13)7(10)8(12)6-4-5(2)15-11-6/h4,7-8,12H,3H2,1-2H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
L9H
L9H
表記:[(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] octadecanoate
組成式:C45 H89 O12 P
SMILES:CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C45H89O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40-45,47-51H,3-37H2,1-2H3,(H,52,53)/t38-,40-,41-,42+,43-,44-,45-/m1/s1
定義日:2023-08-21
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:[(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] octadecanoate
Q6C
Q6C
表記:ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate
組成式:C10 H11 Cl F N O3
SMILES:Clc1ccnc(c1)C(O)C(F)C(=O)OCC
InChi:InChI=1S/C10H11ClFNO3/c1-2-16-10(15)8(12)9(14)7-5-6(11)3-4-13-7/h3-5,8-9,14H,2H2,1H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate
O4C
O4C
表記:5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one
組成式:C16 H17 N5 O3
SMILES:CC(C)N1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O
InChi:InChI=1S/C16H17N5O3/c1-8(2)21-16(24)13-9(3)10(5-6-12(13)18-19-21)14(22)11-7-17-20(4)15(11)23/h5-8,17H,1-4H3
定義日:2023-01-20
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one
O4O
O4O
表記:1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one
組成式:C22 H26 N2 O5
SMILES:CN1C(=O)N(CC2CCOCC2)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C22H26N2O5/c1-13-15(21(27)19-17(25)4-3-5-18(19)26)6-7-16-20(13)24(22(28)23(16)2)12-14-8-10-29-11-9-14/h6-7,14,25H,3-5,8-12H2,1-2H3
定義日:2023-01-20
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one
Q6X
Q6X
表記:N-(4-fluorobenzoyl)-N-methylglycine
組成式:C10 H10 F N O3
SMILES:O=C(c1ccc(F)cc1)N(C)CC(=O)O
InChi:InChI=1S/C10H10FNO3/c1-12(6-9(13)14)10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,14)
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:N-(4-fluorobenzoyl)-N-methylglycine
Q76
Q76
表記:N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide
組成式:C7 H9 F3 N4 O
SMILES:FC(F)(F)c1cc(NC(=O)C(C)N)[NH]n1
InChi:InChI=1S/C7H9F3N4O/c1-3(11)6(15)12-5-2-4(13-14-5)7(8,9)10/h2-3H,11H2,1H3,(H2,12,13,14,15)
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide
Q7E
Q7E
表記:(2R)-4-(1H-pyrazol-1-yl)butan-2-ol
組成式:C7 H12 N2 O
SMILES:OC(C)CCn1cccn1
InChi:InChI=1S/C7H12N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5,7,10H,3,6H2,1H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:(2R)-4-(1H-pyrazol-1-yl)butan-2-ol
Q7X
Q7X
表記:1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
組成式:C11 H12 F N O2
SMILES:CC(=O)N1CC(C)Oc2c(F)cccc21
InChi:InChI=1S/C11H12FNO2/c1-7-6-13(8(2)14)10-5-3-4-9(12)11(10)15-7/h3-5,7H,6H2,1-2H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
NQC
NQC
表記:3-[2-(3-chlorophenyl)ethyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
組成式:C25 H21 Cl N2 O5
SMILES:CN1C(=O)N(CCc2cccc(Cl)c2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)C=CCC4=O
InChi:InChI=1S/C25H21ClN2O5/c1-14-17(23(31)22-19(29)7-4-8-20(22)30)9-10-18-21(14)24(32)28(25(33)27(18)2)12-11-15-5-3-6-16(26)13-15/h3-7,9-10,13,29H,8,11-12H2,1-2H3
定義日:2023-01-17
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:3-[2-(3-chlorophenyl)ethyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
NQX
NQX
表記:6-[(R)-[(2R,6R)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(4,6-dimethylpyrimidin-2-yl)-1,5-dimethyl-quinazoline-2,4-dione
組成式:C23 H28 N4 O5
SMILES:CN1C(=O)N(C(=O)c2c(C)c(ccc12)[CH](O)C3[CH](O)CCC[CH]3O)c4nc(C)cc(C)n4
InChi:InChI=1S/C23H28N4O5/c1-11-10-12(2)25-22(24-11)27-21(31)18-13(3)14(8-9-15(18)26(4)23(27)32)20(30)19-16(28)6-5-7-17(19)29/h8-10,16-17,19-20,28-30H,5-7H2,1-4H3/t16-,17-,20+/m1/s1
定義日:2023-01-18
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:6-[(~{R})-[(2~{R},6~{R})-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(4,6-dimethylpyrimidin-2-yl)-1,5-dimethyl-quinazoline-2,4-dione
O6R
O6R
表記:3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
組成式:C20 H16 F N5 O3
SMILES:CN1NC=C(C1=O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C
InChi:InChI=1S/C20H16FN5O3/c1-11-14(18(27)15-9-22-25(2)19(15)28)7-8-16-17(11)20(29)26(24-23-16)10-12-3-5-13(21)6-4-12/h3-9,22H,10H2,1-2H3
定義日:2023-01-26
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
O76
O76
表記:ethyl 5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-4-oxidanylidene-3-phenyl-quinazoline-2-carboxylate
組成式:C23 H20 N4 O5
SMILES:CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=CNN(C)C4=O
InChi:InChI=1S/C23H20N4O5/c1-4-32-23(31)20-25-17-11-10-15(19(28)16-12-24-26(3)21(16)29)13(2)18(17)22(30)27(20)14-8-6-5-7-9-14/h5-12,24H,4H2,1-3H3
定義日:2023-01-26
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:ethyl 5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-4-oxidanylidene-3-phenyl-quinazoline-2-carboxylate
O7C
O7C
表記:1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)benzimidazol-2-one
組成式:C23 H22 N2 O4
SMILES:CN1C(=O)N(Cc2ccccc2)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C23H22N2O4/c1-14-16(22(28)20-18(26)9-6-10-19(20)27)11-12-17-21(14)25(23(29)24(17)2)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,26H,6,9-10,13H2,1-2H3
定義日:2023-01-26
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)benzimidazol-2-one

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