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USE
USE
Name:Orientin
Formula:C21 H20 O11
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4
InChi:InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
Synonyms:2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
Definition date:2021-03-12
Last modified:2021-07-23
Release date:2021-07-28
Identifier:2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
UTG
UTG
Name:N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea
Formula:C12 H11 Cl N2 O S
SMILES:c1cccc(c1NC(NCc2ccco2)=S)Cl
InChi:InChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17)
Definition date:2020-06-01
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea
V4W
V4W
Name:4-deoxy-L-erythro-hex-5-ulosuronic acid
Formula:C6 H8 O6
SMILES:O[CH](CC(=O)C(O)=O)[CH](O)C=O
InChi:InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1
Synonyms:(4S,5S)-4,5-bis(oxidanyl)-2,6-bis(oxidanylidene)hexanoic acid
Definition date:2021-04-13
Last modified:2021-07-23
Release date:2021-07-28
Identifier:(4~{S},5~{S})-4,5-bis(oxidanyl)-2,6-bis(oxidanylidene)hexanoic acid
V8A
V8A
Name:2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Formula:C42 H60 N8 O8
SMILES:C(CCN1CCOCC1)N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(=O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8)=O
InChi:InChI=1S/C42H60N8O8/c51-39-31-29-33(43-5-1-7-45-13-21-55-22-14-45)37-35-32(40(52)49(41(37)53)11-3-9-47-17-25-57-26-18-47)30-34(44-6-2-8-46-15-23-56-24-16-46)38(36(31)35)42(54)50(39)12-4-10-48-19-27-58-28-20-48/h29-30,43-44H,1-28H2
Definition date:2020-07-14
Last modified:2021-07-23
Release date:2021-07-28
Identifier:2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
V8B
V8B
Name:6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one
Formula:C17 H18 N2 O2
SMILES:Cc1ccc2n1CC(=NC2=O)c3ccc(cc3)C(C)(C)O
InChi:InChI=1S/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-9,21H,10H2,1-3H3
Definition date:2021-04-28
Last modified:2021-07-23
Release date:2021-07-28
Identifier:6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one
V9B
V9B
Name:N-methyl-4-propanoyl-1H-pyrrole-2-carboxamide
Formula:C9 H12 N2 O2
SMILES:CCC(=O)c1c[nH]c(c1)C(=O)NC
InChi:InChI=1S/C9H12N2O2/c1-3-8(12)6-4-7(11-5-6)9(13)10-2/h4-5,11H,3H2,1-2H3,(H,10,13)
Synonyms:N-methyl-4-propionyl-1H-pyrrole-2-carboxamide
Definition date:2021-05-01
Last modified:2021-07-23
Release date:2021-07-28
Identifier:~{N}-methyl-4-propanoyl-1~{H}-pyrrole-2-carboxamide
V9H
V9H
Name:3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
Formula:C20 H26 N4 O3
SMILES:CNC(=O)c1cc(n(n1)[CH](C)c2ccccc2)C(=O)N[CH]3CC[CH](O)CC3
InChi:InChI=1S/C20H26N4O3/c1-13(14-6-4-3-5-7-14)24-18(12-17(23-24)19(26)21-2)20(27)22-15-8-10-16(25)11-9-15/h3-7,12-13,15-16,25H,8-11H2,1-2H3,(H,21,26)(H,22,27)/t13-,15-,16-/m0/s1
Synonyms:N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide
Definition date:2021-05-01
Last modified:2021-07-23
Release date:2021-07-28
Identifier:~{N}3-methyl-~{N}5-(4-oxidanylcyclohexyl)-1-[(1~{S})-1-phenylethyl]pyrazole-3,5-dicarboxamide
V9K
V9K
Name:2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
Formula:C21 H26 N2 O4
SMILES:CNC(=O)c1oc([CH](C)c2ccccc2)c(c1)C(=O)N[CH]3CC[CH](O)CC3
InChi:InChI=1S/C21H26N2O4/c1-13(14-6-4-3-5-7-14)19-17(12-18(27-19)21(26)22-2)20(25)23-15-8-10-16(24)11-9-15/h3-7,12-13,15-16,24H,8-11H2,1-2H3,(H,22,26)(H,23,25)/t13-,15-,16-/m0/s1
Synonyms:N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide
Definition date:2021-05-01
Last modified:2021-07-23
Release date:2021-07-28
Identifier:~{N}2-methyl-~{N}4-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethyl]furan-2,4-dicarboxamide
V9N
V9N
Name:(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
Formula:C23 H24 N2 O4
SMILES:CNC(=O)c1cc(cc2c1OC[C]2(C)c3ccccc3)C(=O)NC4[CH]5COC[CH]45
InChi:InChI=1S/C23H24N2O4/c1-23(14-6-4-3-5-7-14)12-29-20-15(22(27)24-2)8-13(9-18(20)23)21(26)25-19-16-10-28-11-17(16)19/h3-9,16-17,19H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,19+,23-/m0/s1
Synonyms:rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
Definition date:2021-05-02
Last modified:2021-07-23
Release date:2021-07-28
Identifier:(3~{S})-~{N}7,3-dimethyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2~{H}-1-benzofuran-5,7-dicarboxamide
V9Q
V9Q
Name:(3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
Formula:C24 H23 N3 O4
SMILES:CNC(=O)c1cc(cc2[CH](COc12)c3cccc4[nH]ccc34)C(=O)NC5[CH]6COC[CH]56
InChi:InChI=1S/C24H23N3O4/c1-25-24(29)16-8-12(23(28)27-21-18-9-30-10-19(18)21)7-15-17(11-31-22(15)16)13-3-2-4-20-14(13)5-6-26-20/h2-8,17-19,21,26H,9-11H2,1H3,(H,25,29)(H,27,28)/t17-,18-,19+,21+/m0/s1
Synonyms:N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
Definition date:2021-05-02
Last modified:2021-07-23
Release date:2021-07-28
Identifier:(3~{S})-3-(1~{H}-indol-4-yl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
VCD
VCD
Name:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole
Formula:C21 H24 N4 O3 S
SMILES:C5OCC(C)N(c4cc(C1(S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5
InChi:InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
Definition date:2020-07-27
Last modified:2021-07-23
Release date:2021-07-28
Identifier:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole
VE5
VE5
Name:N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
Formula:C16 H18 N4 O2
SMILES:CNC(=O)c1cc(n(Cc2ccccc2)n1)C(=O)NC3CC3
InChi:InChI=1S/C16H18N4O2/c1-17-15(21)13-9-14(16(22)18-12-7-8-12)20(19-13)10-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,17,21)(H,18,22)
Synonyms:1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide
Definition date:2021-05-07
Last modified:2021-07-23
Release date:2021-07-28
Identifier:~{N}5-cyclopropyl-~{N}3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
PDU
PDU
Name:5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE
Formula:C12 H15 N2 O8 P
SMILES:CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
InChi:InChI=1S/C12H15N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1
Definition date:1999-07-08
Last modified:2021-07-21
Identifier:[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-prop-1-ynyl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
YWJ
YWJ
Name:4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
Formula:C25 H34 N4 O5
SMILES:COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O
InChi:InChI=1S/C25H34N4O5/c1-14(2)11-20(24(32)28-19(15(3)30)12-16-7-6-10-26-23(16)31)29-25(33)21-13-17-18(27-21)8-5-9-22(17)34-4/h5,8-9,13-14,16,19-20,27H,6-7,10-12H2,1-4H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19-,20-/m0/s1
Definition date:2021-04-01
Last modified:2021-07-16
Release date:2021-07-21
Identifier:4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
ZQS
ZQS
Name:(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
Formula:C14 H15 N5 S2
SMILES:NC1=NC2(CN(CC2CS1)c1ncccn1)c1cccs1
InChi:InChI=1S/C14H15N5S2/c15-12-18-14(11-3-1-6-20-11)9-19(7-10(14)8-21-12)13-16-4-2-5-17-13/h1-6,10H,7-9H2,(H2,15,18)/t10-,14-/m0/s1
Definition date:2021-05-21
Last modified:2021-07-16
Release date:2021-07-21
Identifier:(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
ZR7
ZR7
Name:N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
Formula:C22 H20 F2 N8 O2 S
SMILES:COc1ncc(nc1)C(=O)Nc1cc(c(F)cc1)C12N=C(N)SCC2CN(C1)c1ncc(F)cn1
InChi:InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
Definition date:2021-05-24
Last modified:2021-07-16
Release date:2021-07-21
Identifier:N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
X0Y
X0Y
Name:1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
Formula:C8 H9 N3 O2
SMILES:C1(N(C(=O)N(c2c1cnc2)C)C)=O
InChi:InChI=1S/C8H9N3O2/c1-10-6-4-9-3-5(6)7(12)11(2)8(10)13/h3-4,9H,1-2H3
Definition date:2020-11-20
Last modified:2021-07-16
Release date:2021-07-21
Identifier:1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
FN7
FN7
Name:2,4,6-trimethylpyridine-3-carboxylic acid
Formula:C9 H11 N O2
SMILES:OC(=O)c1c(C)cc(C)nc1C
InChi:InChI=1S/C9H11NO2/c1-5-4-6(2)10-7(3)8(5)9(11)12/h4H,1-3H3,(H,11,12)
Definition date:2021-04-01
Last modified:2021-07-16
Release date:2021-07-21
Identifier:2,4,6-trimethylpyridine-3-carboxylic acid
0G3
0G3
Name:N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide
Formula:C32 H29 F N6 O2 S
SMILES:CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2
InChi:InChI=1S/C32H29FN6O2S/c1-4-28(40)36-26-7-5-6-22(18-26)31(41)37-25-14-12-24(13-15-25)35-27-19-21(16-17-34-27)30-29(38-32(42-3)39(30)2)20-8-10-23(33)11-9-20/h5-19H,4H2,1-3H3,(H,34,35)(H,36,40)(H,37,41)
Definition date:2021-06-05
Last modified:2021-07-16
Release date:2021-07-21
Identifier:~{N}-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide
G0R
G0R
Name:N-(4-carbamimidamidobutyl)ethanamide
Formula:C7 H16 N4 O
SMILES:CC(=O)NCCCCNC(N)=N
InChi:InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)
Definition date:2020-07-14
Last modified:2021-07-16
Release date:2021-07-21
Identifier:~{N}-(4-carbamimidamidobutyl)ethanamide
2XI
2XI
Name:(2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide
Formula:C24 H33 N3 O3
SMILES:C[CH](O)C(=O)N([CH](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C
InChi:InChI=1S/C24H33N3O3/c1-16(28)22(30)27(19-12-10-18(11-13-19)23(2,3)4)20(17-9-8-14-25-15-17)21(29)26-24(5,6)7/h8-16,20,28H,1-7H3,(H,26,29)/t16-,20-/m1/s1
Definition date:2021-07-09
Last modified:2021-07-16
Release date:2021-07-21
Identifier:(2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide
LKH
LKH
Name:4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Formula:C16 H11 Cl N4 O2 S
SMILES:OC(=O)c1ccc(cc1)C=NN2C(=S)NN=C2c3ccc(Cl)cc3
InChi:InChI=1S/C16H11ClN4O2S/c17-13-7-5-11(6-8-13)14-19-20-16(24)21(14)18-9-10-1-3-12(4-2-10)15(22)23/h1-9H,(H,20,24)(H,22,23)/b18-9+
Definition date:2019-08-21
Last modified:2021-07-16
Release date:2021-07-21
Identifier:4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
LKW
LKW
Name:6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:C22 H17 N3 O4
SMILES:CCc1ccc(cc1)c2[nH]nc3nc(cc(C(O)=O)c23)c4ccc(cc4)C(O)=O
InChi:InChI=1S/C22H17N3O4/c1-2-12-3-5-14(6-4-12)19-18-16(22(28)29)11-17(23-20(18)25-24-19)13-7-9-15(10-8-13)21(26)27/h3-11H,2H2,1H3,(H,26,27)(H,28,29)(H,23,24,25)
Definition date:2019-08-22
Last modified:2021-07-16
Release date:2021-07-21
Identifier:6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid
QP2
QP2
Name:(4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Formula:C16 H28 N4 O7 S
SMILES:C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](CNC(N)(O)O)C2)[CH]1C)C(O)=O)C(O)=O
InChi:InChI=1S/C16H28N4O7S/c1-6-11(10(7(2)21)14(22)23)20-12(15(24)25)13(6)28-9-3-8(18-5-9)4-19-16(17,26)27/h6-11,18-21,26-27H,3-5,17H2,1-2H3,(H,22,23)(H,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
Synonyms:hydrolyzed doripenem
Definition date:2020-07-14
Last modified:2021-07-16
Release date:2021-07-21
Identifier:(4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
HU3
HU3
Name:(1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
Formula:C14 H18 Br N3 O
SMILES:O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23
InChi:InChI=1S/C14H18BrN3O/c15-10-5-12(11-8-17-18-13(11)6-10)16-7-9-3-1-2-4-14(9)19/h5-6,8-9,14,16,19H,1-4,7H2,(H,17,18)/t9-,14+/m1/s1
Definition date:2021-02-01
Last modified:2021-07-16
Release date:2021-07-21
Identifier:(1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol

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數據於2024-07-17公開中

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