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WEH
WEH
表記:L-Homoglutamine
組成式:C6 H12 N2 O3
SMILES:N[CH](CCCC(N)=O)C(O)=O
InChi:InChI=1S/C6H12N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m1/s1
別名:(2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid
定義日:2023-10-03
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid
WET
WET
表記:L-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
組成式:C10 H11 N O3
SMILES:OC(=O)[CH]1Cc2ccc(O)cc2CN1
InChi:InChI=1S/C10H11NO3/c12-8-2-1-6-4-9(10(13)14)11-5-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)/t9-/m0/s1
別名:(3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
定義日:2023-10-03
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
WFZ
WFZ
表記:2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
組成式:C16 H12 N4 O4 S2
SMILES:COC(=O)c1csc(n1)c2ccc(C(O)=O)c(n2)c3csc(n3)C(N)=C
InChi:InChI=1S/C16H12N4O4S2/c1-7(17)13-19-10(5-25-13)12-8(15(21)22)3-4-9(18-12)14-20-11(6-26-14)16(23)24-2/h3-6H,1,17H2,2H3,(H,21,22)
定義日:2023-10-03
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
WGB
WGB
表記:(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid
組成式:C10 H13 N2 O4
SMILES:CN[CH](Cc1ccc(cc1)[N-](O)=O)C(O)=O
InChi:InChI=1S/C10H13N2O4/c1-11-9(10(13)14)6-7-2-4-8(5-3-7)12(15)16/h2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16)/q-1/t9-/m0/s1
定義日:2023-10-03
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)azanuidyl]phenyl]propanoic acid
WVU
WVU
表記:(phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate
組成式:C12 H14 N2 O3
SMILES:O=C1CN(CCN1)C(=O)OCc2ccccc2
InChi:InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)
定義日:2023-10-16
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate
WVZ
WVZ
表記:(1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one
組成式:C15 H13 N O
SMILES:O=C1Cc2ccccc2[CH](N1)c3ccccc3
InChi:InChI=1S/C15H13NO/c17-14-10-12-8-4-5-9-13(12)15(16-14)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)/t15-/m0/s1
定義日:2023-10-16
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one
WWR
WWR
表記:3-(phenylmethyl)-1~{H}-imidazol-2-one
組成式:C10 H10 N2 O
SMILES:O=C1NC=CN1Cc2ccccc2
InChi:InChI=1S/C10H10N2O/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13)
定義日:2023-10-16
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:3-(phenylmethyl)-1~{H}-imidazol-2-one
WXH
WXH
表記:(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
組成式:C19 H17 F3 N4 O S
SMILES:FC(F)(F)CNC(=O)c1cc(cs1)c1cnc2[NH]c(cc2c1)C1=CCCNC1
InChi:InChI=1S/C19H17F3N4OS/c20-19(21,22)10-25-18(27)16-6-14(9-28-16)13-4-12-5-15(26-17(12)24-8-13)11-2-1-3-23-7-11/h2,4-6,8-9,23H,1,3,7,10H2,(H,24,26)(H,25,27)
定義日:2023-05-22
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
WZ9
WZ9
表記:7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
組成式:C14 H13 N3 O
SMILES:Nc1cccc2N(Cc3ccccc3)C(=O)Nc12
InChi:InChI=1S/C14H13N3O/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,18)
定義日:2023-10-17
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
WZL
WZL
表記:7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
組成式:C14 H11 Br N2 O
SMILES:Brc1cccc2N(Cc3ccccc3)C(=O)Nc12
InChi:InChI=1S/C14H11BrN2O/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,18)
定義日:2023-10-17
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
WZR
WZR
表記:(4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one
組成式:C15 H13 N O2
SMILES:Oc1ccc2[CH](CC(=O)Nc2c1)c3ccccc3
InChi:InChI=1S/C15H13NO2/c17-11-6-7-12-13(10-4-2-1-3-5-10)9-15(18)16-14(12)8-11/h1-8,13,17H,9H2,(H,16,18)/t13-/m1/s1
定義日:2023-10-17
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one
WZX
WZX
表記:ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
組成式:C12 H14 N2 O3
SMILES:CCOC(=O)CN1CC(=O)Nc2ccccc12
InChi:InChI=1S/C12H14N2O3/c1-2-17-12(16)8-14-7-11(15)13-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,13,15)
定義日:2023-10-17
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
X0H
X0H
表記:methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
組成式:C12 H11 N O3
SMILES:COC(=O)CC1=CC(=O)Nc2ccccc12
InChi:InChI=1S/C12H11NO3/c1-16-12(15)7-8-6-11(14)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,13,14)
定義日:2023-10-17
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
X0L
X0L
表記:4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione
組成式:C16 H14 N2 O2
SMILES:Cc1ccc(CN2C(=O)C(=O)Nc3ccccc23)cc1
InChi:InChI=1S/C16H14N2O2/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)17-15(19)16(18)20/h2-9H,10H2,1H3,(H,17,19)
定義日:2023-10-17
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione
XFZ
XFZ
表記:Bis-1,3-phenyl guanylhydrazon
組成式:C10 H14 N8
SMILES:NC(N)=NN=Cc1cccc(C=NN=C(N)N)c1
InChi:InChI=1S/C10H14N8/c11-9(12)17-15-5-7-2-1-3-8(4-7)6-16-18-10(13)14/h1-6H,(H4,11,12,17)(H4,13,14,18)/b15-5+,16-6+
別名:2-[(E)-[3-[(E)-[bis(azanyl)methylidenehydrazinylidene]methyl]phenyl]methylideneamino]guanidine
定義日:2023-11-01
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:2-[(~{E})-[3-[(~{E})-[bis(azanyl)methylidenehydrazinylidene]methyl]phenyl]methylideneamino]guanidine
XVC
XVC
表記:6-azido-6-deoxy-alpha-D-glucopyranose
組成式:C6 H11 N3 O5
SMILES:OC1C(O)C(CN=[N+]=[N-])OC(O)C1O
InChi:InChI=1S/C6H11N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,10-13H,1H2/t2-,3-,4+,5-,6+/m1/s1
定義日:2023-11-13
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:6-azido-6-deoxy-alpha-D-glucopyranose
XVI
XVI
表記:2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide
組成式:C23 H21 F3 N4 O3
SMILES:COc1cc(cc(OC(F)F)c1C(=O)N[CH]2C[CH]2F)c3cnn4cc(ccc34)C(C)(C)C#N
InChi:InChI=1S/C23H21F3N4O3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31)/t15-,16+/m0/s1
定義日:2023-11-14
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide
XW3
XW3
表記:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
組成式:C24 H22 Cl F N6 O3
SMILES:CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5ncccc5F
InChi:InChI=1S/C24H22ClFN6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-18(16)25)21-19(26)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/t15-,20-
定義日:2023-11-14
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
XWA
XWA
表記:1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea
組成式:C32 H37 N7 O3
SMILES:COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)c(OC)c1
InChi:InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
定義日:2023-11-14
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea
A1LVQ
A1LVQ
表記:CXF007
組成式:C34 H33 N7 O5
SMILES:COc1cc(OC)cc(c1)N2Cc3cnc(Nc4ccccc4NC(=O)C=C)nc3N(CCc5ccc(NC(=O)C=C)cc5)C2=O
InChi:InChI=1S/C34H33N7O5/c1-5-30(42)36-24-13-11-22(12-14-24)15-16-40-32-23(21-41(34(40)44)25-17-26(45-3)19-27(18-25)46-4)20-35-33(39-32)38-29-10-8-7-9-28(29)37-31(43)6-2/h5-14,17-20H,1-2,15-16,21H2,3-4H3,(H,36,42)(H,37,43)(H,35,38,39)
別名:~{N}-[4-[2-[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-7-[[2-(prop-2-enoylamino)phenyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]propanamide
定義日:2024-01-04
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:~{N}-[4-[2-[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-7-[[2-(prop-2-enoylamino)phenyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]prop-2-enamide
6IW
6IW
表記:(2S,4S)-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid
組成式:C6 H11 N O3
SMILES:CN1C[CH](O)C[CH]1C(O)=O
InChi:InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m0/s1
定義日:2023-02-16
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(2~{S},4~{S})-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid
87I
87I
表記:(2R,4R)-1-methyl-4-hydroxyl-pyrrolidine-2-carboxylic acid
組成式:C6 H11 N O3
SMILES:CN1C[CH](O)C[CH]1C(O)=O
InChi:InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m1/s1
定義日:2023-03-17
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(2~{R},4~{R})-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid
Q73
Q73
表記:(3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoic acid
組成式:C28 H46 N2 O5
SMILES:CC=C[CH]1O[CH](C[CH](O)[CH]1C)[CH](N)C=CC=C(C)C[CH](C)C=C(C)C=C[CH](O)C[CH](N)CC(O)=O
InChi:InChI=1S/C28H46N2O5/c1-6-8-26-21(5)25(32)17-27(35-26)24(30)10-7-9-18(2)13-20(4)14-19(3)11-12-23(31)15-22(29)16-28(33)34/h6-12,14,20-27,31-32H,13,15-17,29-30H2,1-5H3,(H,33,34)/b8-6+,10-7+,12-11+,18-9+,19-14-/t20-,21+,22+,23+,24+,25-,26+,27+/m1/s1
定義日:2023-03-24
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoic acid
Q90
Q90
表記:4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
組成式:
SMILES:OC(=O)COc1cc(Cl)ccc1c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(cc3)c4ccccc4)c2
InChi:InChI=1S/C27H20ClNO7S/c28-20-9-13-22(25(15-20)36-16-26(30)31)19-8-12-23(27(32)33)24(14-19)29-37(34,35)21-10-6-18(7-11-21)17-4-2-1-3-5-17/h1-15,29H,16H2,(H,30,31)(H,32,33)
定義日:2023-03-28
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
Q9F
Q9F
表記:4-(4-chlorophenyl)-2-oxidanyl-6-[(4-phenylphenyl)sulfonylamino]benzoic acid
組成式:C25 H18 Cl N O5 S
SMILES:OC(=O)c1c(O)cc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4
InChi:InChI=1S/C25H18ClNO5S/c26-20-10-6-18(7-11-20)19-14-22(24(25(29)30)23(28)15-19)27-33(31,32)21-12-8-17(9-13-21)16-4-2-1-3-5-16/h1-15,27-28H,(H,29,30)
定義日:2023-03-28
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:4-(4-chlorophenyl)-2-oxidanyl-6-[(4-phenylphenyl)sulfonylamino]benzoic acid

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