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QUJ
QUJ
Name:8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
Formula:C14 H16 N2 O3
SMILES:CC(C)COc1cc(nc2c(N)cccc12)C(O)=O
InChi:InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18)
Definition date:2016-05-24
Last modified:2024-09-27
Release date:2017-03-01
Identifier:8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
LXB
LXB
Name:2-acetamido-2-deoxy-beta-D-gulopyranose
Formula:C8 H15 N O6
SMILES:O=C(NC1C(O)C(O)C(OC1O)CO)C
InChi:InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7+,8-/m1/s1
Synonyms:N-acetyl-beta-D-gulosamine
Definition date:2008-07-23
Last modified:2024-09-27
Identifier:2-(acetylamino)-2-deoxy-beta-D-gulopyranose
S1N
S1N
Name:(~{E})-4-methylnon-4-enedial
Formula:C10 H16 O2
SMILES:CC(CCC=O)=CCCCC=O
InChi:InChI=1S/C10H16O2/c1-10(7-5-9-12)6-3-2-4-8-11/h6,8-9H,2-5,7H2,1H3/b10-6+
Definition date:2020-11-05
Last modified:2024-09-27
Release date:2020-11-18
Identifier:(~{E})-4-methylnon-4-enedial
OTH
OTH
Name:N,O-dimethyl-L-threonine
Formula:C6 H13 N O3
SMILES:O=C(O)C(NC)C(OC)C
InChi:InChI=1S/C6H13NO3/c1-4(10-3)5(7-2)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t4-,5+/m1/s1
Definition date:2010-05-20
Last modified:2024-09-27
Identifier:N,O-dimethyl-L-threonine
P8U
P8U
Name:[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:C24 H42 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:InChI=1S/C24H40N3O8S/c1-14(2)10-19(27-24(31)35-13-17-11-18(17)15-6-4-3-5-7-15)22(29)26-20(23(30)36(32,33)34)12-16-8-9-25-21(16)28/h14-20,23,30H,3-13H2,1-2H3,(H3-2,25,26,27,28,29,31,32,33,34)/q-1/p+2/t16-,17+,18+,19-,20-,23-/m0/s1
Definition date:2022-05-26
Last modified:2024-09-27
Release date:2022-06-22
Identifier:[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
QUK
QUK
Name:8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
Formula:C13 H15 N3 O3
SMILES:NCCCOc1cc(nc2c(N)cccc12)C(O)=O
InChi:InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18)
Definition date:2016-05-24
Last modified:2024-09-27
Release date:2017-03-01
Identifier:8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
MCX
MCX
Name:(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C30 H51 N5 O5
SMILES:O=C(N3C(C(=O)NC(CC1CCC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)NC4(C)CCCCC4)C(C)(C)C
InChi:InChI=1S/C30H51N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-23,36H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19-,20-,21-,22+,23+/m0/s1
Synonyms:Boceprevir derivative, bound form
Definition date:2010-02-08
Last modified:2024-09-27
Identifier:(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
VQN
VQN
Name:(phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:C46 H57 F N8 O9
SMILES:CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=CC(=O)N3CCN(CC3)CC4CCN(CC4)c5cc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c6cc5F
InChi:InChI=1S/C46H57FN8O9/c1-28(2)22-36(50-46(63)64-27-30-6-4-3-5-7-30)42(59)49-32(23-31-12-15-48-41(31)58)8-11-40(57)54-20-18-52(19-21-54)26-29-13-16-53(17-14-29)38-25-34-33(24-35(38)47)44(61)55(45(34)62)37-9-10-39(56)51-43(37)60/h3-8,11,24-25,28-29,31-32,36-37H,9-10,12-23,26-27H2,1-2H3,(H,48,58)(H,49,59)(H,50,63)(H,51,56,60)/b11-8-/t31-,32-,36-,37-/m1/s1
Definition date:2023-03-28
Last modified:2024-09-27
Release date:2024-01-17
Identifier:(phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
AN6
AN6
Name:5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
Formula:C16 H25 N7 O5
SMILES:O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C16H25N7O5/c1-2-22(4-3-8(17)16(26)27)5-9-11(24)12(25)15(28-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,2-5,17H2,1H3,(H,26,27)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
Definition date:2009-07-28
Last modified:2024-09-27
Identifier:5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
BFN
BFN
Name:5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
Formula:C18 H23 F N2 O9
SMILES:O=C(c1ccccc1)NCC(O)C(O)C2OC(O)(C(=O)O)C(F)C(O)C2NC(=O)C
InChi:InChI=1S/C18H23FN2O9/c1-8(22)21-11-13(25)15(19)18(29,17(27)28)30-14(11)12(24)10(23)7-20-16(26)9-5-3-2-4-6-9/h2-6,10-15,23-25,29H,7H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t10-,11-,12-,13-,14-,15-,18+/m1/s1
Synonyms:5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
Definition date:2007-11-07
Last modified:2024-09-27
Identifier:5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
N5U
N5U
Name:1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
Formula:C12 H19 N3 O
SMILES:CCC(=O)N1CCCC[CH]1c2cncn2C
InChi:InChI=1S/C12H19N3O/c1-3-12(16)15-7-5-4-6-10(15)11-8-13-9-14(11)2/h8-10H,3-7H2,1-2H3/t10-/m1/s1
Definition date:2022-08-12
Last modified:2024-09-27
Release date:2022-09-28
Identifier:1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
RNG
RNG
Name:(6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-YL)-ACETALDEHYDE FRAGMENT
Formula:C11 H16 N2 O4
SMILES:O=C1N2N(C(=O)CCC1)C(CCC2)CC=O
InChi:InChI=1S/C11H16N2O4/c14-9-4-1-5-10(15)13-8(7-11(16)17)3-2-6-12(9)13/h8H,1-7H2,(H,16,17)/t8-/m1/s1
Synonyms:FUSED RING FRAGMENT OF INHIBITOR
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:[(1R)-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-1-yl]acetaldehyde
QUM
QUM
Name:QUINACRINE MUSTARD
Formula:C23 H28 Cl3 N3 O
SMILES:ClCCN(CCCl)CCCC(/N=C2c1c(ccc(OC)c1)Nc3c2ccc(Cl)c3)C
InChi:InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1
Synonyms:N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE
Definition date:2002-04-04
Last modified:2024-09-27
Identifier:(4S)-N~1~,N~1~-bis(2-chloroethyl)-N~4~-[(9Z)-6-chloro-2-methoxyacridin-9(10H)-ylidene]pentane-1,4-diamine
T9M
T9M
Name:N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
Formula:C9 H16 N2 O3
SMILES:N(C(C)=O)C(C(=O)NCC=C)C(C)O
InChi:InChI=1S/C9H16N2O3/c1-4-5-10-9(14)8(6(2)12)11-7(3)13/h4,6,8,12H,1,5H2,2-3H3,(H,10,14)(H,11,13)/t6-,8+/m0/s1
Definition date:2020-03-18
Last modified:2024-09-27
Release date:2020-04-15
Identifier:N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
LXD
LXD
Name:(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Formula:C30 H37 N9 O2 S
SMILES:C[CH]1CN(C)CCN1c2cc(cc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=O)C=C
InChi:InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1
Definition date:2022-07-18
Last modified:2024-09-27
Release date:2022-11-09
Identifier:(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
UUR
UUR
Name:2-phenylsulfanylethyl ~{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:C22 H33 N3 O8 S2
SMILES:CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21-/m0/s1
Definition date:2022-08-26
Last modified:2024-09-27
Release date:2022-09-07
Identifier:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
BFO
BFO
Name:benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-ornithinate
Formula:C35 H43 N3 O8
SMILES:O=CC(C(C)CC)C(O)C(=O)NCCCC(C(=O)OCc1ccccc1)NC(=O)C(NC(=O)OCc3cc2ccccc2cc3)C
InChi:InChI=1S/C35H43N3O8/c1-4-23(2)29(20-39)31(40)33(42)36-18-10-15-30(34(43)45-21-25-11-6-5-7-12-25)38-32(41)24(3)37-35(44)46-22-26-16-17-27-13-8-9-14-28(27)19-26/h5-9,11-14,16-17,19-20,23-24,29-31,40H,4,10,15,18,21-22H2,1-3H3,(H,36,42)(H,37,44)(H,38,41)/t23-,24-,29-,30-,31+/m0/s1
Definition date:2011-08-24
Last modified:2024-09-27
Identifier:benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-ornithinate
TPX
TPX
Name:(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
Formula:C14 H19 N O5 S
SMILES:O=S(=O)(c1ccc(cc1)C)NCC(C(=O)O)C(C=O)CC
InChi:InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(2S,3S)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid
LXE
LXE
Name:[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium
Formula:C6 H14 N O3
SMILES:[NH3+][CH]1C[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C6H13NO3/c7-4-1-5(9)6(10)3(4)2-8/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5+,6+/m1/s1
Definition date:2019-09-27
Last modified:2024-09-27
Release date:2020-02-26
Identifier:[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium
NZH
NZH
Name:(2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL]PROPANAL
Formula:C7 H9 N7 O
SMILES:O=CC(N)Cc2ncn(c1nnnn1)c2
InChi:InChI=1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m0/s1
Synonyms:TETRAZOLYL HISTIDINE
Definition date:2004-12-28
Last modified:2024-09-27
Identifier:(2S)-2-amino-3-[1-(1H-tetrazol-5-yl)-1H-imidazol-4-yl]propanal
PNY
PNY
Name:(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
Formula:C11 H22 N2 O4 S
SMILES:O=C(NCCS)CCNC(=O)C(O)C(C)(C)CO
InChi:InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1
Synonyms:pantetheine
Definition date:2010-07-06
Last modified:2024-09-27
Identifier:(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
LXF
LXF
Name:N-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide
Formula:C17 H17 N3 O3 S2
SMILES:O=S(=O)(NCCc1ccccc1)c1cccc2sc(nc12)NC(C)=O
InChi:InChI=1S/C17H17N3O3S2/c1-12(21)19-17-20-16-14(24-17)8-5-9-15(16)25(22,23)18-11-10-13-6-3-2-4-7-13/h2-9,18H,10-11H2,1H3,(H,19,20,21)
Definition date:2023-08-15
Last modified:2024-09-27
Release date:2023-11-08
Identifier:N-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide
NJR
NJR
Name:2-chloranyl-N-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
Formula:C18 H25 Cl2 N3 O2
SMILES:CC(C)(Nc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
InChi:InChI=1S/C18H25Cl2N3O2/c1-18(2,22-15-5-3-14(20)4-6-15)17(25)23-9-7-13(8-10-23)12-21-16(24)11-19/h3-6,13,22H,7-12H2,1-2H3,(H,21,24)
Synonyms:prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptoside
Definition date:2022-08-17
Last modified:2024-09-27
Release date:2023-09-20
Identifier:2-chloranyl-~{N}-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
ODZ
ODZ
Name:2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide
Formula:C14 H17 N O4
SMILES:C[C](CC(O)=C)(NC(=O)Cc1ccc(O)cc1)C=O
InChi:InChI=1S/C14H17NO4/c1-10(17)8-14(2,9-16)15-13(19)7-11-3-5-12(18)6-4-11/h3-6,9,17-18H,1,7-8H2,2H3,(H,15,19)/t14-/m0/s1
Definition date:2020-02-28
Last modified:2024-09-27
Release date:2020-06-24
Identifier:2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide
TPY
TPY
Name:(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
Formula:C13 H16 N2 O7 S
SMILES:O=S(=O)(NCC(C(=O)O)C(C=O)CC)c1ccc([N+]([O-])=O)cc1
InChi:InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
Definition date:2000-06-09
Last modified:2024-09-27
Identifier:(2S,3S)-3-formyl-2-({[(4-nitrophenyl)sulfonyl]amino}methyl)pentanoic acid

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數據於2024-11-13公開中

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