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UG8
UG8
Name:4-piperidin-1-ylsulfonylbenzaldehyde
Formula:C12 H15 N O3 S
SMILES:O=Cc1ccc(cc1)[S](=O)(=O)N2CCCCC2
InChi:InChI=1S/C12H15NO3S/c14-10-11-4-6-12(7-5-11)17(15,16)13-8-2-1-3-9-13/h4-7,10H,1-3,8-9H2
Definition date:2021-02-16
Last modified:2024-09-27
Release date:2021-06-09
Identifier:4-piperidin-1-ylsulfonylbenzaldehyde
U1M
U1M
Name:1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:C14 H20 N2 O3 S
SMILES:N2(CCN(S(c1ccc(cc1C)C)(=O)=O)CC2)C(C)=O
InChi:InChI=1S/C14H20N2O3S/c1-11-4-5-14(12(2)10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3
Definition date:2020-04-08
Last modified:2024-09-27
Release date:2020-04-15
Identifier:1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
I7H
I7H
Name:(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
Formula:C31 H31 Cl F N5 O3
SMILES:Clc1cccc2cccc(c12)c1ncc2c(nc(nc2N2CCC(C=O)C(O)C2)OCC23CCCN3CCC2)c1F
InChi:InChI=1S/C31H31ClFN5O3/c32-23-8-2-6-19-5-1-7-21(25(19)23)27-26(33)28-22(15-34-27)29(37-14-9-20(17-39)24(40)16-37)36-30(35-28)41-18-31-10-3-12-38(31)13-4-11-31/h1-2,5-8,15,17,20,24,40H,3-4,9-14,16,18H2/t20-,24-/m0/s1
Synonyms:(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
Definition date:2022-01-20
Last modified:2024-09-27
Release date:2022-08-03
Identifier:(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
W41
W41
Name:6-chlorotetrazolo[1,5-b]pyridazine
Formula:C4 H2 Cl N5
SMILES:n2nc1n(nc(Cl)cc1)n2
InChi:InChI=1S/C4H2ClN5/c5-3-1-2-4-6-8-9-10(4)7-3/h1-2H
Definition date:2020-09-24
Last modified:2024-09-27
Release date:2021-01-13
Identifier:6-chlorotetrazolo[1,5-b]pyridazine
I7I
I7I
Name:[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Formula:C37 H47 N9 O17 P2
SMILES:CC[CH](N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)c7ccc(O)c(OC)c7
InChi:InChI=1S/C37H47N9O17P2/c1-5-19(18-6-7-22(47)25(10-18)59-4)46-21-9-17(3)16(2)8-20(21)44(34-28(46)35(53)43-37(54)42-34)11-23(48)29(50)24(49)12-60-64(55,56)63-65(57,58)61-13-26-30(51)31(52)36(62-26)45-15-41-27-32(38)39-14-40-33(27)45/h6-10,14-15,19,23-24,26,29-31,36,47-52H,5,11-13H2,1-4H3,(H,55,56)(H,57,58)(H2,38,39,40)(H2,42,43,53,54)/t19-,23+,24-,26+,29+,30-,31-,36-/m1/s1
Definition date:2022-02-17
Last modified:2024-09-27
Release date:2022-11-16
Identifier:[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
X1B
X1B
Name:{(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde
Formula:C18 H19 N5 O4
SMILES:O=C1C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc(O)cc1
InChi:InChI=1S/C18H19N5O4/c1-22-10-20-8-12(22)7-14(19)17-21-15(18(27)23(17)9-16(25)26)6-11-2-4-13(24)5-3-11/h2-6,8,10,14,24H,7,9,19H2,1H3,(H,25,26)/b15-6-/t14-/m0/s1
Synonyms:CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY)
Definition date:2023-10-18
Last modified:2024-09-27
Release date:2023-11-29
Identifier:{(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
QT7
QT7
Name:2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
Formula:C11 H20 Cl N O3 S
SMILES:N(CC(C)(C)C)(C1CCS(C1)(=O)=O)C(CCl)=O
InChi:InChI=1S/C11H20ClNO3S/c1-11(2,3)8-13(10(14)6-12)9-4-5-17(15,16)7-9/h9H,4-8H2,1-3H3/t9-/m1/s1
Definition date:2019-12-18
Last modified:2024-09-27
Release date:2020-12-30
Identifier:2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
U1O
U1O
Name:N-(9-oxidanylidenethioxanthen-2-yl)ethanamide
Formula:C15 H11 N O2 S
SMILES:CC(=O)Nc1ccc2Sc3ccccc3C(=O)c2c1
InChi:InChI=1S/C15H11NO2S/c1-9(17)16-10-6-7-14-12(8-10)15(18)11-4-2-3-5-13(11)19-14/h2-8H,1H3,(H,16,17)
Definition date:2023-05-11
Last modified:2024-09-27
Release date:2024-07-17
Identifier:~{N}-(9-oxidanylidenethioxanthen-2-yl)ethanamide
XFF
XFF
Name:(2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:C24 H37 N3 O8 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H37N3O8S2/c1-15(2)12-18(27-23(31)35-14-24(3,4)36-17-8-6-5-7-9-17)21(29)26-19(22(30)37(32,33)34)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,18-,19-,22-/m0/s1
Definition date:2022-11-14
Last modified:2024-09-27
Release date:2022-11-23
Identifier:(1S,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
R7Q
R7Q
Name:2-methyl-1-(4-methylphenyl)propan-1-one
Formula:C11 H14 O
SMILES:CC(C)C(=O)c1ccc(C)cc1
InChi:InChI=1S/C11H14O/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8H,1-3H3
Synonyms:2,4'-Dimethylpropiophenone
Definition date:2020-09-17
Last modified:2024-09-27
Release date:2020-12-02
Identifier:2-methyl-1-(4-methylphenyl)propan-1-one
T8P
T8P
Name:1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
Formula:C13 H18 N2 O2
SMILES:N2(CCN(c1ccc(cc1)OC)CC2)C(=O)C
InChi:InChI=1S/C13H18N2O2/c1-11(16)14-7-9-15(10-8-14)12-3-5-13(17-2)6-4-12/h3-6H,7-10H2,1-2H3
Definition date:2020-03-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
HD5
HD5
Name:[5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid
Formula:C9 H10 B N O2 S
SMILES:NCc1ccc2sc(cc2c1)B(O)O
InChi:InChI=1S/C9H10BNO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4,12-13H,5,11H2
Definition date:2018-12-03
Last modified:2024-09-27
Release date:2019-04-24
Identifier:[5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid
U1P
U1P
Name:6-[(E)-iminomethyl]uridine 5'-phosphate
Formula:C10 H14 N3 O9 P
SMILES:O=C1NC(=O)N(C(C=[N@H])=C1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C10H14N3O9P/c11-2-4-1-6(14)12-10(17)13(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1-2,5,7-9,11,15-16H,3H2,(H,12,14,17)(H2,18,19,20)/b11-2+/t5-,7-,8-,9-/m1/s1
Definition date:2008-10-23
Last modified:2024-09-27
Identifier:6-[(E)-iminomethyl]uridine 5'-(dihydrogen phosphate)
UTL
UTL
Name:(1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C24 H36 F N3 O8 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H36FN3O8S2/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
Definition date:2022-08-25
Last modified:2024-09-27
Release date:2022-09-07
Identifier:(1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
U1R
U1R
Name:5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
Formula:C17 H12 Br N O2
SMILES:O=Cc1ncc(Br)cc1OCc1cc2ccccc2cc1
InChi:InChI=1S/C17H12BrNO2/c18-15-8-17(16(10-20)19-9-15)21-11-12-5-6-13-3-1-2-4-14(13)7-12/h1-10H,11H2
Definition date:2022-08-02
Last modified:2024-09-27
Release date:2023-06-28
Identifier:5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
UGE
UGE
Name:4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde
Formula:C16 H15 N O3 S
SMILES:O=Cc1ccc(cc1)[S](=O)(=O)N2CCCc3ccccc23
InChi:InChI=1S/C16H15NO3S/c18-12-13-7-9-15(10-8-13)21(19,20)17-11-3-5-14-4-1-2-6-16(14)17/h1-2,4,6-10,12H,3,5,11H2
Definition date:2021-02-16
Last modified:2024-09-27
Release date:2021-06-09
Identifier:4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde
TNI
TNI
Name:5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Formula:C13 H8 Br2 Cl N O2
SMILES:O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(Br)c1
InChi:InChI=1S/C13H8Br2ClNO2/c14-9-4-13(12(6-18)17-5-9)19-7-8-1-2-11(16)10(15)3-8/h1-6H,7H2
Definition date:2022-07-27
Last modified:2024-09-27
Release date:2023-06-28
Identifier:5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
T8S
T8S
Name:1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
Formula:C12 H22 N2 O2
SMILES:N1(CCC(C(N(C(C)C)C)=O)CC1)C(=O)C
InChi:InChI=1S/C12H22N2O2/c1-9(2)13(4)12(16)11-5-7-14(8-6-11)10(3)15/h9,11H,5-8H2,1-4H3
Definition date:2020-03-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
SFD
SFD
Name:(S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID
Formula:C27 H35 N9 O18 P2 S
SMILES:O=S(=O)(O)N2c1cc(c(cc1N(C3=NC(=O)NC(=O)C23)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
InChi:InChI=1S/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,18-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,42,43)(H,48,49,50)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1
Synonyms:N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE
Definition date:2006-01-11
Last modified:2024-09-27
Identifier:(4aS)-10-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridine-5(3H)-sulfonic acid (non-preferred name)
ZGE
ZGE
Name:5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid
Formula:C12 H19 F N4 O7
SMILES:O=C(C)NC1C(N/C(N)=N)C(F)=C(OC1C(O)C(CO)O)C(O)=O
InChi:InChI=1S/C12H19FN4O7/c1-3(19)16-7-6(17-12(14)15)5(13)9(11(22)23)24-10(7)8(21)4(20)2-18/h4,6-8,10,18,20-21H,2H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t4-,6+,7-,8-,10-/m1/s1
Synonyms:(2R,3R,4R)-3-acetamido-4-carbamimidamido-5-fluoranyl-2-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carb oxylic acid
Definition date:2012-10-31
Last modified:2024-09-27
Release date:2013-05-01
Identifier:5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid
S08
S08
Name:2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
Formula:C18 H17 B N2 O6
SMILES:NC(=O)[CH](NC(=O)c1ccc2[CH](CC(O)=O)OB(O)c2c1)c3ccccc3
InChi:InChI=1S/C18H17BN2O6/c20-17(24)16(10-4-2-1-3-5-10)21-18(25)11-6-7-12-13(8-11)19(26)27-14(12)9-15(22)23/h1-8,14,16,26H,9H2,(H2,20,24)(H,21,25)(H,22,23)/t14-,16+/m0/s1
Synonyms:2-[(3S)-6-[[(1R)-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid
Definition date:2020-11-04
Last modified:2024-09-27
Release date:2021-08-11
Identifier:2-[(3~{S})-6-[[(1~{R})-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid
W48
W48
Name:(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
Formula:C24 H32 Cl N3 O8 S
SMILES:O=C1NC=CC1CC(NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H32ClN3O8S/c25-18-8-4-7-16(11-18)14-36-24(32)28-19(12-15-5-2-1-3-6-15)22(30)27-20(23(31)37(33,34)35)13-17-9-10-26-21(17)29/h4,7-11,15,17,19-20,23,31H,1-3,5-6,12-14H2,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t17-,19-,20-,23-/m0/s1
Definition date:2022-01-19
Last modified:2024-09-27
Release date:2022-05-04
Identifier:(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
ZGF
ZGF
Name:N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide
Formula:C9 H8 Cl N O3
SMILES:CC(=O)Nc1cc2OCOc2cc1Cl
InChi:InChI=1S/C9H8ClNO3/c1-5(12)11-7-3-9-8(2-6(7)10)13-4-14-9/h2-3H,4H2,1H3,(H,11,12)
Definition date:2023-06-23
Last modified:2024-09-27
Release date:2023-07-12
Identifier:N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide
HDB
HDB
Name:(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE
Formula:C11 H16 B N3 O3
SMILES:OCC1OB(OC1)c2ccc(cc2)CNC(=[N@H])N
InChi:InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1
Definition date:2005-06-02
Last modified:2024-09-27
Identifier:1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]benzyl}guanidine
SFE
SFE
Name:(3S)-3-amino-3-phenylpropanoic acid
Formula:C9 H11 N O2
SMILES:O=C(O)CC(N)c1ccccc1
InChi:InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
Synonyms:S-BETA-PHENYLALANINE
Definition date:2011-05-30
Last modified:2024-09-27
Identifier:(3S)-3-amino-3-phenylpropanoic acid

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数据于2024-11-06公开中

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