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TKM
TKM
表記:1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid
組成式:C9 H12 N2 O3
SMILES:O=C(O)c1ccnn1C1CCOCC1
InChi:InChI=1S/C9H12N2O3/c12-9(13)8-1-4-10-11(8)7-2-5-14-6-3-7/h1,4,7H,2-3,5-6H2,(H,12,13)
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid
TZR
TZR
表記:1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
組成式:C13 H17 N O2
SMILES:OCC1CN(CC1c1ccccc1)C(=O)C
InChi:InChI=1S/C13H17NO2/c1-10(16)14-7-12(9-15)13(8-14)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+/m1/s1
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
XI3
XI3
表記:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
組成式:C27 H25 F N6 O S
SMILES:Cc1ccc(cc1F)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1
InChi:InChI=1S/C27H25FN6OS/c1-17-4-6-21(12-23(17)28)34-15-22-25(32-34)30-16-31-26(22)33-9-2-3-20(14-33)27(35)29-13-18-5-7-24-19(11-18)8-10-36-24/h4-8,10-12,15-16,20H,2-3,9,13-14H2,1H3,(H,29,35)/t20-/m0/s1
定義日:2022-11-21
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
TM0
TM0
表記:(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
組成式:C11 H13 N3 O
SMILES:CC(N)c1nc(Cc2ccccc2)no1
InChi:InChI=1S/C11H13N3O/c1-8(12)11-13-10(14-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7,12H2,1H3/t8-/m1/s1
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
T7B
T7B
表記:(1'S)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
組成式:C11 H10 N2 O2
SMILES:O=C1NC(=O)NC21CCc1ccccc12
InChi:InChI=1S/C11H10N2O2/c14-9-11(13-10(15)12-9)6-5-7-3-1-2-4-8(7)11/h1-4H,5-6H2,(H2,12,13,14,15)/t11-/m0/s1
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(1'S)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
T7L
T7L
表記:2-phenyl-1,3-thiazole-5-carboxylic acid
組成式:C10 H7 N O2 S
SMILES:O=C(O)c1cnc(s1)c1ccccc1
InChi:InChI=1S/C10H7NO2S/c12-10(13)8-6-11-9(14-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:2-phenyl-1,3-thiazole-5-carboxylic acid
XJ5
XJ5
表記:[(4S)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,7S)-3-methyl-5-phenyladamantan-1-yl]methanone
組成式:C25 H36 N2 O
SMILES:CC1(C)CN(CCC1N)C(=O)C12CC3CC(CC(C)(C3)C1)(C2)c1ccccc1
InChi:InChI=1S/C25H36N2O/c1-22(2)17-27(10-9-20(22)26)21(28)25-13-18-11-23(3,15-25)14-24(12-18,16-25)19-7-5-4-6-8-19/h4-8,18,20H,9-17,26H2,1-3H3/t18-,20-,23+,24+,25-/m0/s1
定義日:2022-11-22
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:[(4S)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,7S)-3-methyl-5-phenyladamantan-1-yl]methanone
ST0
ST0
表記:N-cyclopentyloxane-4-sulfonamide
組成式:C10 H19 N O3 S
SMILES:O=S(=O)(NC1CCCC1)C1CCOCC1
InChi:InChI=1S/C10H19NO3S/c12-15(13,10-5-7-14-8-6-10)11-9-3-1-2-4-9/h9-11H,1-8H2
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:N-cyclopentyloxane-4-sulfonamide
T89
T89
表記:[4-(hydroxymethyl)piperidin-1-yl](phenyl)methanone
組成式:C13 H17 N O2
SMILES:O=C(c1ccccc1)N1CCC(CO)CC1
InChi:InChI=1S/C13H17NO2/c15-10-11-6-8-14(9-7-11)13(16)12-4-2-1-3-5-12/h1-5,11,15H,6-10H2
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:[4-(hydroxymethyl)piperidin-1-yl](phenyl)methanone
U1I
U1I
表記:methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
組成式:C13 H17 N O2
SMILES:COC(=O)C1(CCNC1)c1ccc(C)cc1
InChi:InChI=1S/C13H17NO2/c1-10-3-5-11(6-4-10)13(12(15)16-2)7-8-14-9-13/h3-6,14H,7-9H2,1-2H3/t13-/m0/s1
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
U1X
U1X
表記:N-phenylpyrrolidine-1-carboxamide
組成式:C11 H14 N2 O
SMILES:O=C(Nc1ccccc1)N1CCCC1
InChi:InChI=1S/C11H14N2O/c14-11(13-8-4-5-9-13)12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,14)
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:N-phenylpyrrolidine-1-carboxamide
XKE
XKE
表記:(1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol
組成式:C32 H40 N4 O
SMILES:C=C(c1ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2)=C1c1ccccc1
InChi:InChI=1S/C32H40N4O/c1-24(25-15-10-7-11-16-25)32-22-21-29(37)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30-33-35-36-34-30/h7-8,10-13,15-18,28-29,37H,1-6,9,14,19-23H2,(H,33,34,35,36)/t28-,29+,32-/m0/s1
定義日:2022-11-23
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(1R,3aR,6aR)-4-phenyl-3a-(1-phenylethenyl)-5-[9-(1H-tetrazol-5-yl)nonyl]-1,2,3,3a,6,6a-hexahydropentalen-1-ol (non-preferred name)
NWR
NWR
表記:(8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione
組成式:C30 H36 Cl N3 O3 S2
SMILES:Clc1ccc(C[CH]2NC(=O)CCSCc3ccc(CSCC=CCNC(=O)[CH]4CCC[N](C4)C2=O)cc3)cc1
InChi:InChI=1S/C30H36ClN3O3S2/c31-26-11-9-22(10-12-26)18-27-30(37)34-15-3-4-25(19-34)29(36)32-14-1-2-16-38-20-23-5-7-24(8-6-23)21-39-17-13-28(35)33-27/h1-2,5-12,25,27H,3-4,13-21H2,(H,32,36)(H,33,35)/b2-1+/t25-,27-/m0/s1
定義日:2022-08-24
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione
W5W
W5W
表記:(1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
組成式:C18 H20 O7
SMILES:CO[C]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c(C)c3O[CH]12)C
InChi:InChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1
定義日:2023-05-03
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(1~{S},2~{S},11~{a}~{S})-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11~{a}-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
TNU
TNU
表記:(2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
組成式:C9 H15 N3 O S
SMILES:Cc1nc(sn1)N1CCOC(C)C1C
InChi:InChI=1S/C9H15N3OS/c1-6-7(2)13-5-4-12(6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
T9F
T9F
表記:4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
組成式:C12 H15 N O
SMILES:COc1ccc(cc1)C1=CCNCC1
InChi:InChI=1S/C12H15NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,13H,7-9H2,1H3
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
U3C
U3C
表記:N-(6-methylpyridin-2-yl)-D-prolinamide
組成式:C11 H15 N3 O
SMILES:O=C(Nc1cccc(C)n1)C1CCCN1
InChi:InChI=1S/C11H15N3O/c1-8-4-2-6-10(13-8)14-11(15)9-5-3-7-12-9/h2,4,6,9,12H,3,5,7H2,1H3,(H,13,14,15)/t9-/m1/s1
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:N-(6-methylpyridin-2-yl)-D-prolinamide
U3R
U3R
表記:(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
組成式:C13 H15 N O3
SMILES:OC(=O)C1CN(CC1c1ccccc1)C(=O)C
InChi:InChI=1S/C13H15NO3/c1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m1/s1
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
KAX
KAX
表記:9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
組成式:C21 H25 F N10 O9 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3C[CH]4O[P](O)(=O)OC[CH]5C[CH]([CH](F)[CH]5O[P](O)(=O)OC[CH]4O3)n6cnc7c(N)ncnc67
InChi:InChI=1S/C21H25FN10O9P2/c22-14-10(31-7-29-15-18(23)25-5-27-20(15)31)1-9-3-37-42(33,34)40-11-2-13(32-8-30-16-19(24)26-6-28-21(16)32)39-12(11)4-38-43(35,36)41-17(9)14/h5-14,17H,1-4H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11+,12-,13-,14+,17-/m1/s1
定義日:2022-05-23
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
U4C
U4C
表記:(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
組成式:C12 H14 N2 O
SMILES:O=C1Nc2ccccc2CC21CCCN2
InChi:InChI=1S/C12H14N2O/c15-11-12(6-3-7-13-12)8-9-4-1-2-5-10(9)14-11/h1-2,4-5,13H,3,6-8H2,(H,14,15)/t12-/m0/s1
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
SW9
SW9
表記:4-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione
組成式:C10 H17 N O2 S
SMILES:O=S1(=O)CCC(CC1)N(C)C=C=CC
InChi:InChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h3,7,10H,5-6,8-9H2,1-2H3
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:4-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione
TQC
TQC
表記:(3M)-5-cyclobutyl-3-(1-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazole
組成式:C10 H12 N4 O
SMILES:Cn1ccnc1c1nc(on1)C1CCC1
InChi:InChI=1S/C10H12N4O/c1-14-6-5-11-9(14)8-12-10(15-13-8)7-3-2-4-7/h5-7H,2-4H2,1H3
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(3M)-5-cyclobutyl-3-(1-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazole
U4Z
U4Z
表記:gamma-Carotene
組成式:C40 H56
SMILES:CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChi:InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
別名:2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene
定義日:2023-05-15
最終更新日:2023-11-24
公開日:2023-11-22
識別子（ID）:2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene
SX9
SX9
表記:1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one
組成式:C15 H20 N2 O
SMILES:O=C(C)N1CCN(/C=C/Cc2ccccc2)CC1
InChi:InChI=1S/C15H20N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-7,9H,8,10-13H2,1H3/b9-5+
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one
O0H
O0H
表記:~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
組成式:C23 H25 F3 N6 O3
SMILES:CCOc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c4cccc(n4)C(F)(F)F
InChi:InChI=1S/C23H25F3N6O3/c1-3-35-19-12-17-15(13-32(29-17)14-21(33)31-9-7-30(2)8-10-31)11-18(19)28-22(34)16-5-4-6-20(27-16)23(24,25)26/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,28,34)
定義日:2022-08-25
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

223532

件を2024-08-07に公開中

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