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J0B
J0B
Name:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Formula:C13 H17 I N6 O
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
InChi:InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
Definition date:2019-01-10
Last modified:2024-09-27
Release date:2019-05-22
Identifier:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
V8N
V8N
Name:2-[3-(aminomethyl)phenyl]ethanoic acid
Formula:C9 H11 N O2
SMILES:NCc1cccc(CC(O)=O)c1
InChi:InChI=1S/C9H11NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)
Definition date:2021-04-29
Last modified:2024-09-27
Release date:2022-04-06
Identifier:2-[3-(aminomethyl)phenyl]ethanoic acid
QS7
QS7
Name:N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
Formula:C23 H23 Cl2 N5 O5
SMILES:c13nc(ncc1C=C(c2c(c(OC)cc(c2Cl)OC)Cl)C(N3C)=O)NC4C(COC4)NC(=O)[C@H]=C
InChi:InChI=1S/C23H23Cl2N5O5/c1-5-17(31)27-13-9-35-10-14(13)28-23-26-8-11-6-12(22(32)30(2)21(11)29-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,27,31)(H,26,28,29)/t13-,14+/m0/s1
Definition date:2019-12-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
PKH
PKH
Name:~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7$l^{4}-azabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide
Formula:C21 H23 Cl N5 O S
SMILES:N/C(S)=[N+]1/C2CC(NC(=O)c3ccc(cc3Cl)c3cncc(n3)C3CC3)C1CC2
InChi:InChI=1S/C21H22ClN5OS/c22-15-7-12(18-10-24-9-17(25-18)11-1-2-11)3-5-14(15)20(28)26-16-8-13-4-6-19(16)27(13)21(23)29/h3,5,7,9-11,13,16,19H,1-2,4,6,8H2,(H3,23,26,28,29)/p+1/t13-,16+,19+/m0/s1
Definition date:2022-05-26
Last modified:2024-09-27
Release date:2023-02-01
Identifier:(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(4M)-2-chloro-4-(6-cyclopropylpyrazin-2-yl)benzene-1-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium
YDQ
YDQ
Name:2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one
Formula:C14 H14 Br N O
SMILES:BrCC(=O)c1ccc2cc(ccc2c1)N(C)C
InChi:InChI=1S/C14H14BrNO/c1-16(2)13-6-5-10-7-12(14(17)9-15)4-3-11(10)8-13/h3-8H,9H2,1-2H3
Synonyms:BADAN
Definition date:2023-01-26
Last modified:2024-09-27
Release date:2023-08-30
Identifier:2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one
ZY9
ZY9
Name:6-(aminomethyl)pyridine-2-carboxylic acid
Formula:C7 H8 N2 O2
SMILES:NCc1cccc(n1)C(O)=O
InChi:InChI=1S/C7H8N2O2/c8-4-5-2-1-3-6(9-5)7(10)11/h1-3H,4,8H2,(H,10,11)
Definition date:2018-10-24
Last modified:2024-09-27
Release date:2019-09-18
Identifier:6-(aminomethyl)pyridine-2-carboxylic acid
QS8
QS8
Name:[[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula:C6 H11 F N2 O5 S
SMILES:O[S](=O)(=O)ON[CH]1CC[CH](F)N(C1)C=O
InChi:InChI=1S/C6H11FN2O5S/c7-6-2-1-5(3-9(6)4-10)8-14-15(11,12)13/h4-6,8H,1-3H2,(H,11,12,13)/t5-,6+/m1/s1
Definition date:2020-07-31
Last modified:2024-09-27
Release date:2021-08-11
Identifier:[[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
LH5
LH5
Name:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
Formula:C21 H20 B N3 O3
SMILES:NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3
InChi:InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m0/s1
Definition date:2019-08-15
Last modified:2024-09-27
Release date:2019-09-25
Identifier:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
USH
USH
Name:2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide
Formula:C14 H19 Cl N2 O3
SMILES:CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCl
InChi:InChI=1S/C14H19ClN2O3/c1-3-8-17(14(19)9-15)10-13(18)16-11-6-4-5-7-12(11)20-2/h4-7H,3,8-10H2,1-2H3,(H,16,18)
Definition date:2021-03-12
Last modified:2024-09-27
Release date:2021-06-16
Identifier:2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide
J0E
J0E
Name:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:C19 H22 N6 O2
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
InChi:InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
Definition date:2019-01-10
Last modified:2024-09-27
Release date:2019-05-22
Identifier:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
XFR
XFR
Name:(1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
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:(1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
VNK
VNK
Name:N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
Formula:C27 H52 N4 O5
SMILES:O=C(NC(CC(C)C)C(O)C(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C
InChi:InChI=1S/C27H52N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-21,24-25,34H,10-16H2,1-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1
Synonyms:vinylketone carmaphycin analogue VNK1, double bound form
Definition date:2012-11-01
Last modified:2024-09-27
Release date:2014-01-29
Identifier:N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
UEP
UEP
Name:6-ethyluridine 5'-phosphate
Formula:C11 H17 N2 O9 P
SMILES:O=C1NC(=O)N(C(=C1)CC)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C11H17N2O9P/c1-2-5-3-7(14)12-11(17)13(5)10-9(16)8(15)6(22-10)4-21-23(18,19)20/h3,6,8-10,15-16H,2,4H2,1H3,(H,12,14,17)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
Synonyms:6-ethyl-UMP
Definition date:2008-10-23
Last modified:2024-09-27
Identifier:6-ethyluridine 5'-(dihydrogen phosphate)
OBS
OBS
Name:(Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE
Formula:C16 H26 N2 O7 S
SMILES:O=S1C/C(=N/CCCCC(C(=O)O)N)C(C(CCC(=O)O)C1)CC(=O)O
InChi:InChI=1S/C16H26N2O7S/c17-12(16(23)24)3-1-2-6-18-13-9-26(25)8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+,26+/m1/s1
Synonyms:2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
Definition date:2005-09-11
Last modified:2024-09-27
Identifier:(E)-N~6~-[(1S,4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-oxidodihydro-2H-thiopyran-3(4H)-ylidene]-L-lysine
V8U
V8U
Name:3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:C33 H38 N4 O6
SMILES:CCC1=C(C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,34-35H,2,7,9-15H2,1,3-6H3,(H,38,39)(H,40,41)
Definition date:2023-02-27
Last modified:2024-09-27
Release date:2024-02-28
Identifier:3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
XFW
XFW
Name:(2S)-2,5,5-tris(azanyl)pentanoic acid
Formula:C5 H13 N3 O2
SMILES:O=C(O)C(N)CCC(N)N
InChi:InChI=1S/C5H13N3O2/c6-3(5(9)10)1-2-4(7)8/h3-4H,1-2,6-8H2,(H,9,10)/t3-/m0/s1
Definition date:2013-05-03
Last modified:2024-09-27
Release date:2014-09-17
Identifier:5-amino-L-ornithine
OR7
OR7
Name:2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide
Formula:C12 H16 Cl2 N2 O4 S
SMILES:C(C(Nc1ccc(Cl)c(c1)S(=O)(=O)N(C)CCOC)=O)Cl
InChi:InChI=1S/C12H16Cl2N2O4S/c1-16(5-6-20-2)21(18,19)11-7-9(3-4-10(11)14)15-12(17)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)
Definition date:2019-07-03
Last modified:2024-09-27
Release date:2019-07-24
Identifier:2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide
YTF
YTF
Name:ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate
Formula:C9 H18 N2 O3
SMILES:CCOC(=O)CC[CH](N)CCC(N)=O
InChi:InChI=1S/C9H18N2O3/c1-2-14-9(13)6-4-7(10)3-5-8(11)12/h7H,2-6,10H2,1H3,(H2,11,12)/t7-/m0/s1
Definition date:2023-02-21
Last modified:2024-09-27
Release date:2023-03-01
Identifier:ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate
N3O
N3O
Name:~{N}-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)propanamide
Formula:C10 H11 N3 O2
SMILES:CCC(=O)Nc1cnc2onc(C)c2c1
InChi:InChI=1S/C10H11N3O2/c1-3-9(14)12-7-4-8-6(2)13-15-10(8)11-5-7/h4-5H,3H2,1-2H3,(H,12,14)
Definition date:2022-08-11
Last modified:2024-09-27
Release date:2022-09-28
Identifier:~{N}-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)propanamide
YE3
YE3
Name:(8M)-8-(2-{[2-(fluorosulfonyl)ethyl]amino}phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:C18 H15 F N2 O5 S
SMILES:FS(=O)(=O)CCNc1ccccc1c1cccc2c1NC=C(C2=O)C(=O)O
InChi:InChI=1S/C18H15FN2O5S/c19-27(25,26)9-8-20-15-7-2-1-4-11(15)12-5-3-6-13-16(12)21-10-14(17(13)22)18(23)24/h1-7,10,20H,8-9H2,(H,21,22)(H,23,24)
Definition date:2023-12-01
Last modified:2024-09-27
Release date:2024-09-25
Identifier:(8M)-8-(2-{[2-(fluorosulfonyl)ethyl]amino}phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
ZYJ
ZYJ
Name:(4R)-4-({[(1E)-(3,4-dimethoxyphenyl)methylidene]amino}oxy)-L-proline
Formula:C14 H18 N2 O5
SMILES:O=C(O)C2NCC(ON=Cc1ccc(OC)c(OC)c1)C2
InChi:InChI=1S/C14H18N2O5/c1-19-12-4-3-9(5-13(12)20-2)7-16-21-10-6-11(14(17)18)15-8-10/h3-5,7,10-11,15H,6,8H2,1-2H3,(H,17,18)/b16-7+/t10-,11+/m1/s1
Definition date:2010-10-22
Last modified:2024-09-27
Identifier:(4R)-4-({[(E)-(3,4-dimethoxyphenyl)methylidene]amino}oxy)-L-proline
WKE
WKE
Name:(2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
Formula:C11 H20 N2 O7
SMILES:C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1NC(=O)[CH](O)CO
InChi:InChI=1S/C11H20N2O7/c1-4-7(13-10(18)6(16)3-14)9(17)8(11(19)20-4)12-5(2)15/h4,6-9,11,14,16-17,19H,3H2,1-2H3,(H,12,15)(H,13,18)/t4-,6-,7-,8-,9+,11-/m1/s1
Definition date:2023-05-17
Last modified:2024-09-27
Release date:2024-04-03
Identifier:(2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
OC0
OC0
Name:[(1~{R})-1-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(4-carboxy-1,2,3-triazol-1-yl)ethyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
Formula:C9 H13 B N7 O6 S2
SMILES:O=C(CSc1nnc(N)s1)NC(Cn1cc(nn1)C(=O)O)[B-](O)(O)O
InChi:InChI=1S/C9H13BN7O6S2/c11-8-14-15-9(25-8)24-3-6(18)12-5(10(21,22)23)2-17-1-4(7(19)20)13-16-17/h1,5,21-23H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/q-1/t5-/m0/s1
Definition date:2022-04-27
Last modified:2024-09-27
Release date:2022-12-14
Identifier:[(1R)-1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-(4-carboxy-1H-1,2,3-triazol-1-yl)ethyl](trihydroxido)borate(1-)
U1A
U1A
Name:1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:C13 H18 N2 O3 S
SMILES:N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C
InChi:InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3
Definition date:2020-04-08
Last modified:2024-09-27
Release date:2020-04-15
Identifier:1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
ZYK
ZYK
Name:(4R)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-L-proline
Formula:C14 H18 N2 O6
SMILES:O=C(NOC1CC(C(=O)O)NC1)c2ccc(OC)c(OC)c2
InChi:InChI=1S/C14H18N2O6/c1-20-11-4-3-8(5-12(11)21-2)13(17)16-22-9-6-10(14(18)19)15-7-9/h3-5,9-10,15H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1
Synonyms:3,4-dimethoxybenzamidoxy proline
Definition date:2010-10-22
Last modified:2024-09-27
Identifier:(4R)-4-{[(3,4-dimethoxybenzoyl)amino]oxy}-L-proline

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