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TZ9
TZ9
表記:6,8-bis(fluoranyl)chromene
組成式:C9 H6 F2 O
SMILES:Fc1cc(F)c2OCC=Cc2c1
InChi:InChI=1S/C9H6F2O/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-2,4-5H,3H2
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:6,8-difluoro-2H-1-benzopyran
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
U0O
U0O
表記:5-iodo-1H-imidazole
組成式:C3 H3 I N2
SMILES:Ic1cnc[NH]1
InChi:InChI=1S/C3H3IN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:5-iodo-1H-imidazole
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
U29
U29
表記:methyl (5S)-1-acetyl-5-methyl-L-prolinate
組成式:C9 H15 N O3
SMILES:CC1CCC(C(=O)OC)N1C(=O)C
InChi:InChI=1S/C9H15NO3/c1-6-4-5-8(9(12)13-3)10(6)7(2)11/h6,8H,4-5H2,1-3H3/t6-,8-/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 (5S)-1-acetyl-5-methyl-L-prolinate
U2R
U2R
表記:(4-fluorophenoxy)acetic acid
組成式:C8 H7 F O3
SMILES:O=C(O)COc1ccc(F)cc1
InChi:InChI=1S/C8H7FO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(4-fluorophenoxy)acetic acid
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
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
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
U9R
U9R
表記:(2S,3R)-3-methyl-N-(1,2,3-thiadiazol-5-yl)oxolane-2-carboxamide (non-preferred name)
組成式:C8 H11 N3 O2 S
SMILES:O=C(Nc1cnns1)C1OCCC1C
InChi:InChI=1S/C8H11N3O2S/c1-5-2-3-13-7(5)8(12)10-6-4-9-11-14-6/h4-5,7H,2-3H2,1H3,(H,10,12)/t5-,7+/m1/s1
定義日:2023-08-31
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(2S,3R)-3-methyl-N-(1,2,3-thiadiazol-5-yl)oxolane-2-carboxamide (non-preferred name)
UO6
UO6
表記:4-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid
組成式:C14 H14 N3 O12 P S2
SMILES:Cc1nc(N=Nc2ccc(cc2[S](O)(=O)=O)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
InChi:InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
別名:Ppads
定義日:2023-06-10
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:4-[(~{E})-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid
UYX
UYX
表記:3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione
組成式:C22 H22 F N3 O3
SMILES:Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=O)Nc4ccccc4C3=O
InChi:InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
定義日:2023-06-27
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione
ZUL
ZUL
表記:4-fluoranyl-2-[(3-phenylphenyl)amino]benzoic acid
組成式:C19 H14 F N O2
SMILES:OC(=O)c1ccc(F)cc1Nc2cccc(c2)c3ccccc3
InChi:InChI=1S/C19H14FNO2/c20-15-9-10-17(19(22)23)18(12-15)21-16-8-4-7-14(11-16)13-5-2-1-3-6-13/h1-12,21H,(H,22,23)
定義日:2023-07-05
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:4-fluoranyl-2-[(3-phenylphenyl)amino]benzoic acid
ZUP
ZUP
表記:2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic acid
組成式:C20 H18 N2 O3
SMILES:OC(=O)c1cccnc1Nc2cccc(OCCc3ccccc3)c2
InChi:InChI=1S/C20H18N2O3/c23-20(24)18-10-5-12-21-19(18)22-16-8-4-9-17(14-16)25-13-11-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H,21,22)(H,23,24)
定義日:2023-07-05
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic acid
ZUT
ZUT
表記:4-fluoranyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid
組成式:C20 H16 F N O3
SMILES:OC(=O)c1ccc(F)cc1Nc2cccc(OCc3ccccc3)c2
InChi:InChI=1S/C20H16FNO3/c21-15-9-10-18(20(23)24)19(11-15)22-16-7-4-8-17(12-16)25-13-14-5-2-1-3-6-14/h1-12,22H,13H2,(H,23,24)
定義日:2023-07-05
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:4-fluoranyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid
ZJ9
ZJ9
表記:~{N}-[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]-5-[4-(dimethylcarbamoyl)-3-oxidanyl-phenyl]-1,2-oxazole-3-carboxamide
組成式:C22 H21 N3 O4
SMILES:CN(C)C(=O)c1ccc(cc1O)c2onc(c2)C(=O)N[CH]3CCc4ccccc34
InChi:InChI=1S/C22H21N3O4/c1-25(2)22(28)16-9-7-14(11-19(16)26)20-12-18(24-29-20)21(27)23-17-10-8-13-5-3-4-6-15(13)17/h3-7,9,11-12,17,26H,8,10H2,1-2H3,(H,23,27)/t17-/m1/s1
定義日:2023-06-26
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:~{N}-[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]-5-[4-(dimethylcarbamoyl)-3-oxidanyl-phenyl]-1,2-oxazole-3-carboxamide
ZJF
ZJF
表記:~{N}-cyclopentyl-1-(3-hydroxyphenyl)imidazole-4-carboxamide
組成式:C15 H17 N3 O2
SMILES:Oc1cccc(c1)n2cnc(c2)C(=O)NC3CCCC3
InChi:InChI=1S/C15H17N3O2/c19-13-7-3-6-12(8-13)18-9-14(16-10-18)15(20)17-11-4-1-2-5-11/h3,6-11,19H,1-2,4-5H2,(H,17,20)
定義日:2023-06-26
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:~{N}-cyclopentyl-1-(3-hydroxyphenyl)imidazole-4-carboxamide
VIC
VIC
表記:1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline
組成式:C24 H29 N O4
SMILES:CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
InChi:InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3
定義日:2023-07-23
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline
VSN
VSN
表記:5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]guanosine
組成式:C10 H15 N5 O10 P2 S
SMILES:OP(O)(=S)OP(=O)(O)OCC1OC(n2cnc3c2N=C(N)NC3=O)C(O)C1O
InChi:InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
定義日:2023-09-16
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]guanosine
VZF
VZF
表記:2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one
組成式:C20 H28 N6 O4
SMILES:COc1ccc(CNc2nc(nc3N(C(C)C)C(=O)Nc23)N(CCO)CCO)cc1
InChi:InChI=1S/C20H28N6O4/c1-13(2)26-18-16(22-20(26)29)17(21-12-14-4-6-15(30-3)7-5-14)23-19(24-18)25(8-10-27)9-11-28/h4-7,13,27-28H,8-12H2,1-3H3,(H,22,29)(H,21,23,24)
定義日:2023-09-06
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one
W7R
W7R
表記:2-[[(2~{S})-2-methylmorpholin-4-yl]methyl]-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide
組成式:C27 H27 N5 O3
SMILES:C[CH]1CN(CCO1)Cc2ccccc2C(=O)N[CH]3N=C(c4ccccc4)c5ccncc5NC3=O
InChi:InChI=1S/C27H27N5O3/c1-18-16-32(13-14-35-18)17-20-9-5-6-10-21(20)26(33)31-25-27(34)29-23-15-28-12-11-22(23)24(30-25)19-7-3-2-4-8-19/h2-12,15,18,25H,13-14,16-17H2,1H3,(H,29,34)(H,31,33)/t18-,25+/m0/s1
定義日:2023-09-27
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:2-[[(2~{S})-2-methylmorpholin-4-yl]methyl]-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide
L6X
L6X
表記:4-methoxy-3-oxidanyl-benzoic acid
組成式:C8 H8 O4
SMILES:COc1ccc(cc1O)C(O)=O
InChi:InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
定義日:2022-11-16
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:4-methoxy-3-oxidanyl-benzoic acid
W89
W89
表記:2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
組成式:C27 H26 N4 O3
SMILES:O=C1Nc2ccccc2C(=N[CH]1NC(=O)c3ccccc3CN4CCOCC4)c5ccccc5
InChi:InChI=1S/C27H26N4O3/c32-26(21-11-5-4-10-20(21)18-31-14-16-34-17-15-31)30-25-27(33)28-23-13-7-6-12-22(23)24(29-25)19-8-2-1-3-9-19/h1-13,25H,14-18H2,(H,28,33)(H,30,32)/t25-/m1/s1
定義日:2023-09-27
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

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