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IJG
IJG
Name:(3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
Formula:C21 H22 F3 N5 O2 S
SMILES:CN(CC=C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F
InChi:InChI=1S/C21H22F3N5O2S/c1-3-8-29(2)10-17-26-16(11-32-17)20(30)9-15(25-12-20)19-27-18(28-31-19)13-4-6-14(7-5-13)21(22,23)24/h3-7,11,15,25,30H,1,8-10,12H2,2H3/t15-,20-/m1/s1
Definition date:2023-08-01
Last modified:2024-08-02
Release date:2024-08-07
Identifier:(3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
YQU
YQU
Name:(5M)-5-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxylic acid
Formula:C23 H19 Cl N2 O2
SMILES:Cc1ccc(c2cc3ncn(CCc4ccccc4)c3c(c2)C(=O)O)c(Cl)c1
InChi:InChI=1S/C23H19ClN2O2/c1-15-7-8-18(20(24)11-15)17-12-19(23(27)28)22-21(13-17)25-14-26(22)10-9-16-5-3-2-4-6-16/h2-8,11-14H,9-10H2,1H3,(H,27,28)
Definition date:2023-02-15
Last modified:2024-02-16
Release date:2024-02-21
Identifier:(5M)-5-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxylic acid
HI8
HI8
Name:(6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one
Formula:C23 H26 N4 O2
SMILES:O=C1N=C(NC1(C)c1ccccc1)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C
InChi:InChI=1S/C23H26N4O2/c1-14(22(2,3)4)27-18-13-15(11-12-17(18)24-21(27)29)19-25-20(28)23(5,26-19)16-9-7-6-8-10-16/h6-14H,1-5H3,(H,24,29)(H,25,26,28)/t14-,23+/m1/s1
Definition date:2023-07-21
Last modified:2023-12-01
Release date:2023-12-06
Identifier:(6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one
TNU
TNU
Name:(2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
Formula:C9 H15 N3 O S
SMILES:Cc1nc(sn1)N1CCOC(C)C1C
InChi:InChI=1S/C9H15N3OS/c1-6-7(2)13-5-4-12(6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:(2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
TYT
TYT
Name:TYROSINE DERIVATIVE
Formula:C18 H20 N2 O4
SMILES:O=C(O)C(N)CC3C(=O)C=C(O)/C(=N/C2CC2c1ccccc1)C3
InChi:InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15+
Synonyms:2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO)-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID
Definition date:2002-06-21
Last modified:2023-11-03
Identifier:3-{(5E)-4-hydroxy-2-oxo-5-[(2-phenylcyclopropyl)imino]cyclohex-3-en-1-yl}alanine
ELY
ELY
Name:N~6~,N~6~-diethyl-L-lysine
Formula:C10 H22 N2 O2
SMILES:C(=O)(C(N)CCCCN(CC)CC)O
InChi:InChI=1S/C10H22N2O2/c1-3-12(4-2)8-6-5-7-9(11)10(13)14/h9H,3-8,11H2,1-2H3,(H,13,14)/t9-/m0/s1
Synonyms:(2S)-2-azanyl-6-(diethylamino)hexanoic acid
Definition date:2011-03-25
Last modified:2023-11-03
Identifier:N~6~,N~6~-diethyl-L-lysine
WML
WML
Name:(3S,4R)-6-bromo-3-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
Formula:C16 H20 Br N O3
SMILES:O=C(O)C1c2cc(Br)ccc2NC(=O)C1CCCCCC
InChi:InChI=1S/C16H20BrNO3/c1-2-3-4-5-6-11-14(16(20)21)12-9-10(17)7-8-13(12)18-15(11)19/h7-9,11,14H,2-6H2,1H3,(H,18,19)(H,20,21)/t11-,14+/m0/s1
Definition date:2023-05-15
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(3S,4R)-6-bromo-3-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
Y3I
Y3I
Name:(3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Formula:C19 H19 Cl N6
SMILES:N#Cc1cccc(c1)c1c2c(ncnc2[NH]c1Cl)N1CC(C)CC(N)C1
InChi:InChI=1S/C19H19ClN6/c1-11-5-14(22)9-26(8-11)19-16-15(13-4-2-3-12(6-13)7-21)17(20)25-18(16)23-10-24-19/h2-4,6,10-11,14H,5,8-9,22H2,1H3,(H,23,24,25)/t11-,14+/m0/s1
Definition date:2023-01-03
Last modified:2023-03-31
Release date:2023-04-05
Identifier:(3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Y3O
Y3O
Name:(3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Formula:C19 H19 Cl N6
SMILES:N#Cc1cccc(c1)c1c2c(ncnc2[NH]c1Cl)N1CC(N)CCC1C
InChi:InChI=1S/C19H19ClN6/c1-11-5-6-14(22)9-26(11)19-16-15(13-4-2-3-12(7-13)8-21)17(20)25-18(16)23-10-24-19/h2-4,7,10-11,14H,5-6,9,22H2,1H3,(H,23,24,25)/t11-,14+/m0/s1
Definition date:2023-01-03
Last modified:2023-03-31
Release date:2023-04-05
Identifier:(3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
U2U
U2U
Name:N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
Formula:C23 H21 N3 O4 S
SMILES:COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1cc2ccnc(N)c2cc1
InChi:InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
Definition date:2022-08-02
Last modified:2022-10-28
Release date:2022-11-02
Identifier:N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
Z9A
Z9A
Name:methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
Formula:C18 H24 Br N3 O5
SMILES:Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)OC)cc1
InChi:InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1
Definition date:2021-04-13
Last modified:2022-09-23
Release date:2022-09-28
Identifier:methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
M3U
M3U
Name:(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
Formula:C14 H15 F2 N5 O3
SMILES:CNC(=O)[CH]1C[CH](CN1C(=O)c2cnc3c[nH]nc3c2)OC(F)F
InChi:InChI=1S/C14H15F2N5O3/c1-17-12(22)11-3-8(24-14(15)16)6-21(11)13(23)7-2-9-10(18-4-7)5-19-20-9/h2,4-5,8,11,14H,3,6H2,1H3,(H,17,22)(H,19,20)/t8-,11+/m0/s1
Definition date:2022-07-21
Last modified:2022-09-09
Release date:2022-09-14
Identifier:(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
ID0
ID0
Name:N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
Formula:C9 H13 N3 O
SMILES:CNC(=O)c1n[nH]c2CCCCc12
InChi:InChI=1S/C9H13N3O/c1-10-9(13)8-6-4-2-3-5-7(6)11-12-8/h2-5H2,1H3,(H,10,13)(H,11,12)
Definition date:2022-03-10
Last modified:2022-08-22
Release date:2022-03-16
Identifier:~{N}-methyl-4,5,6,7-tetrahydro-1~{H}-indazole-3-carboxamide
SOK
SOK
Name:3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one
Formula:C16 H15 Cl N2 O
SMILES:Cc1[nH]c(c2CC=CCC(=O)c12)c3cc(N)ccc3Cl
InChi:InChI=1S/C16H15ClN2O/c1-9-15-11(4-2-3-5-14(15)20)16(19-9)12-8-10(18)6-7-13(12)17/h2-3,6-8,19H,4-5,18H2,1H3
Definition date:2020-11-25
Last modified:2022-06-03
Release date:2022-06-08
Identifier:3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one
PN9
PN9
Name:(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
Formula:C13 H19 N2 O7 P S
SMILES:O=C(O)C(CCSC)=[NH+]C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
InChi:InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+
Synonyms:PLP-Met adduct intermediate in zwitterionic form
Definition date:2022-01-14
Last modified:2022-05-27
Release date:2022-06-01
Identifier:(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
UVN
UVN
Name:4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde
Formula:C11 H12 N2 O4 S
SMILES:O=Cc1ccc(cc1)[S](=O)(=O)N2CCNC(=O)C2
InChi:InChI=1S/C11H12N2O4S/c14-8-9-1-3-10(4-2-9)18(16,17)13-6-5-12-11(15)7-13/h1-4,8H,5-7H2,(H,12,15)
Definition date:2021-03-23
Last modified:2021-06-04
Release date:2021-06-09
Identifier:4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde
E5C
E5C
Name:(3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:C17 H23 N O4
SMILES:CC[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:InChI=1S/C17H23NO4/c1-2-11-4-3-5-18(9-11)10-14-7-12-6-13(19)8-15(20)16(12)17(21)22-14/h6,8,11,14,19-20H,2-5,7,9-10H2,1H3/t11-,14+/m0/s1
Definition date:2019-10-17
Last modified:2021-05-14
Release date:2021-05-19
Identifier:(3~{R})-3-[[(3~{S})-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
RTQ
RTQ
Name:(2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone
Formula:C35 H45 N3 O8
SMILES:COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC
InChi:InChI=1S/C35H45N3O8/c1-43-29-17-15-23(19-30(29)44-2)14-16-28-25-11-8-12-26(20-25)45-22-32(40)36-21-31(39)37-33(24-9-4-3-5-10-24)34(41)38-18-7-6-13-27(38)35(42)46-28/h8,11-12,15,17,19-20,24,27-28,33H,3-7,9-10,13-14,16,18,21-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28+,33+/m0/s1
Synonyms:(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
Definition date:2020-10-20
Last modified:2021-04-16
Release date:2021-04-21
Identifier:(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
R3B
R3B
Name:(2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione
Formula:C42 H53 N O9
SMILES:COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OCCCOc6cccc2c6)c(OC)c5)cc1OC
InChi:InChI=1S/C42H53NO9/c1-46-35-20-18-28(24-36(35)47-2)17-19-34-30-14-10-15-32(25-30)50-22-11-23-51-40-37(48-3)26-31(27-38(40)49-4)39(29-12-6-5-7-13-29)41(44)43-21-9-8-16-33(43)42(45)52-34/h10,14-15,18,20,24-27,29,33-34,39H,5-9,11-13,16-17,19,21-23H2,1-4H3/t33-,34+,39-/m0/s1
Definition date:2020-08-27
Last modified:2021-03-12
Release date:2021-03-17
MZM
MZM
Name:N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide
Formula:C5 H8 N4 O3 S2
SMILES:NS(=O)(=O)C=1S/C(N(N=1)C)=NC(=O)C
InChi:InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4-
Synonyms:Methazolamide
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide
958
958
Name:8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione
Formula:C19 H21 N7 O3
SMILES:CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn3)c4cccc(C)c4
InChi:InChI=1S/C19H21N7O3/c1-11-7-6-8-12(9-11)16-22-21-13(29-16)10-26-14-15(20-18(26)23(2)3)24(4)19(28)25(5)17(14)27/h6-9H,10H2,1-5H3
Synonyms:TH5427
Definition date:2017-04-21
Last modified:2021-03-01
Release date:2018-01-31
Identifier:8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione
18O
18O
Name:N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:C14 H18 N4 O7 S
SMILES:S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc([N+]([O-])=O)cc2
InChi:InChI=1S/C14H18N4O7S/c19-6-9-10(20)11(21)12(22)13(25-9)16-14(26)17-15-5-7-1-3-8(4-2-7)18(23)24/h1-5,9-13,19-22H,6H2,(H2,16,17,26)/b15-5+/t9-,10-,11+,12-,13-/m1/s1
Synonyms:4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:2010-05-03
Last modified:2020-07-17
Identifier:N-{[(2E)-2-(4-nitrobenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
26O
26O
Name:N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:C14 H19 N3 O6 S
SMILES:S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccccc2O
InChi:InChI=1S/C14H19N3O6S/c18-6-9-10(20)11(21)12(22)13(23-9)16-14(24)17-15-5-7-3-1-2-4-8(7)19/h1-5,9-13,18-22H,6H2,(H2,16,17,24)/b15-5+/t9-,10-,11+,12-,13-/m1/s1
Synonyms:2-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:2010-06-07
Last modified:2020-07-17
Identifier:N-{[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
NHR
NHR
Name:2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID
Formula:C23 H22 N4 O8
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O
InChi:InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1
Synonyms:(10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
Definition date:1999-07-30
Last modified:2020-06-17
Identifier:N-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid
RO0
RO0
Name:1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE
Formula:C33 H38 N2 O5
SMILES:O(c1ccc(cc1OC)Cc3ncc(c2cc(OC)c(OC)cc23)CN5CCC(c4ccccc4OC)CC5)C
InChi:InChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3
Synonyms:ISOQUINOLINE DERIVATIVE PA-082
Definition date:2006-02-03
Last modified:2020-06-17
Identifier:1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline

 

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