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4I0
4I0
Name:2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile
Formula:C30 H34 F2 N8 O S
SMILES:CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6
InChi:InChI=1S/C30H34F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22,30,35H,3,10-15,17,19H2,1-2H3/t22-,30+/m1/s1
Definition date:2021-06-30
Last modified:2022-07-08
Release date:2022-07-13
Identifier:2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile
4IW
4IW
Name:(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)
Formula:C12 H22 O10 Se2
SMILES:OC1C([Se][Se]C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O
InChi:InChI=1S/C12H22O10Se2/c13-1-3-5(15)7(17)9(19)11(21-3)23-24-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
Definition date:2021-07-12
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)
4IZ
4IZ
Name:beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside
Formula:C12 H22 O10 Se
SMILES:OC1C(OC(CO)C(O)C1O)[Se]C1OC(CO)C(O)C(O)C1O
InChi:InChI=1S/C12H22O10Se/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
Definition date:2021-07-12
Last modified:2022-07-08
Release date:2022-07-13
Identifier:beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside
4KW
4KW
Name:1-monoenoyl-CoA
Formula:C28 H44 N7 O17 P3 S
SMILES:OC(C(NCCC(NCCSC(C1=CCCCC1)=O)=O)=O)C(C)(C)COP(O)(=O)OP(O)(OCC4OC(n2c3c(nc2)c(N)ncn3)C(C4OP(=O)(O)O)O)=O
InChi:InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Synonyms:Cyclohex-1-ene-1-carbonyl-CoA
Definition date:2015-04-01
Last modified:2022-07-08
Release date:2022-07-13
Identifier:S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} cyclohex-1-ene-1-carbothioate (non-preferred name)
1JA
1JA
Name:2-ethylpyridine-4-carboximidothioic acid
Formula:C8 H10 N2 S
SMILES:CCc1cc(ccn1)C(S)=N
InChi:InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
Definition date:2021-06-28
Last modified:2022-07-08
Release date:2022-07-13
Identifier:2-ethylpyridine-4-carboximidothioic acid
I4M
I4M
Name:8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene
Formula:C20 H25 N3 O3
SMILES:CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24
InChi:InChI=1S/C20H25N3O3/c1-22-8-2-3-9-23-17-6-7-21-15-20(17)26-19-5-4-16(14-18(19)23)25-13-12-24-11-10-22/h4-7,14-15H,2-3,8-13H2,1H3
Definition date:2022-06-02
Last modified:2022-07-08
Release date:2022-07-13
K7U
K7U
Name:6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
Formula:C12 H13 F2 N3
SMILES:Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1
InChi:InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
K8F
K8F
Name:6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
Formula:C12 H17 F2 N3
SMILES:Cc1cc(nc(N)c1)CCCN1CC(F)(F)C1
InChi:InChI=1S/C12H17F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,2-4,7-8H2,1H3,(H2,15,16)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
K8O
K8O
Name:6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
Formula:C14 H17 F2 N3
SMILES:Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1
InChi:InChI=1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
K90
K90
Name:4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
Formula:C14 H20 N4
SMILES:Cc1cc(C#CCN2CCN(C)CC2)nc(N)c1
InChi:InChI=1S/C14H20N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,5-9H2,1-2H3,(H2,15,16)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
K9C
K9C
Name:4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
Formula:C10 H13 N3
SMILES:Cc1cc(C#CCNC)nc(N)c1
InChi:InChI=1S/C10H13N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,5H2,1-2H3,(H2,11,13)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
KKU
KKU
Name:4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine
Formula:C10 H17 N3
SMILES:Cc1cc(CCCNC)nc(N)c1
InChi:InChI=1S/C10H17N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,3-5H2,1-2H3,(H2,11,13)
Definition date:2022-02-04
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine
KL0
KL0
Name:6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine
Formula:C11 H19 N3
SMILES:Cc1cc(CCCN(C)C)nc(N)c1
InChi:InChI=1S/C11H19N3/c1-9-7-10(13-11(12)8-9)5-4-6-14(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13)
Definition date:2022-02-04
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine
868
868
Name:S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropanethioate
Formula:C14 H28 N3 O8 P S
SMILES:C[CH](N)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:InChI=1S/C14H28N3O8PS/c1-9(15)13(21)27-7-6-16-10(18)4-5-17-12(20)11(19)14(2,3)8-25-26(22,23)24/h9,11,19H,4-8,15H2,1-3H3,(H,16,18)(H,17,20)(H2,22,23,24)/t9-,11-/m1/s1
Definition date:2022-03-02
Last modified:2022-07-08
Release date:2022-07-13
Identifier:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-azanylpropanethioate
KMI
KMI
Name:4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
Formula:C14 H17 N3
SMILES:Cc1cc(nc(N)c1)c1cccc(CNC)c1
InChi:InChI=1S/C14H17N3/c1-10-6-13(17-14(15)7-10)12-5-3-4-11(8-12)9-16-2/h3-8,16H,9H2,1-2H3,(H2,15,17)
Definition date:2022-02-04
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
KMR
KMR
Name:4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
Formula:C14 H24 N4
SMILES:Cc1cc(CCCN2CCN(C)CC2)nc(N)c1
InChi:InChI=1S/C14H24N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,3-9H2,1-2H3,(H2,15,16)
Definition date:2022-02-07
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
QLF
QLF
Name:(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C19 H19 N3 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m0/s1
Definition date:2022-06-14
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
QLU
QLU
Name:(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C19 H19 N3 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m1/s1
Definition date:2022-06-14
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
7I7
7I7
Name:N-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide
Formula:C12 H24 N2 O5 S
SMILES:SCCC(=O)NCCOCCOCCOCCNC=O
InChi:InChI=1S/C12H24N2O5S/c15-11-13-2-4-17-6-8-19-9-7-18-5-3-14-12(16)1-10-20/h11,20H,1-10H2,(H,13,15)(H,14,16)
Definition date:2021-08-05
Last modified:2022-07-08
Release date:2022-07-13
Identifier:~{N}-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide
7IB
7IB
Name:8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid
Formula:C14 H14 N2 O4
SMILES:Nc1ccc(CCCC(O)=O)c2ccc(nc12)C(O)=O
InChi:InChI=1S/C14H14N2O4/c15-10-6-4-8(2-1-3-12(17)18)9-5-7-11(14(19)20)16-13(9)10/h4-7H,1-3,15H2,(H,17,18)(H,19,20)
Definition date:2021-08-05
Last modified:2022-07-08
Release date:2022-07-13
Identifier:8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid
3EI
3EI
Name:4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol
Formula:C16 H12 N4 O S
SMILES:Oc1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1
InChi:InChI=1S/C16H12N4OS/c21-12-6-4-11(5-7-12)18-16-19-13(10-22-16)14-9-17-15-3-1-2-8-20(14)15/h1-10,21H,(H,18,19)
Definition date:2021-06-24
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol
3IM
3IM
Name:2,6-ditert-butyl-4-methyl-phenol
Formula:C15 H24 O
SMILES:Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
InChi:InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
Synonyms:2,6-di-tert-butyl-p-cresol
Definition date:2021-07-18
Last modified:2022-07-08
Release date:2022-07-13
Identifier:2,6-di~{tert}-butyl-4-methyl-phenol
59O
59O
Name:methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Formula:C22 H22 Cl N O10
SMILES:COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(Cl)cc1[N+]([O-])=O
InChi:InChI=1S/C22H22ClNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:2021-07-16
Last modified:2022-07-08
Release date:2022-07-13
Identifier:methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
5A4
5A4
Name:methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Formula:C22 H22 F N O10
SMILES:COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(F)cc1[N+]([O-])=O
InChi:InChI=1S/C22H22FNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:2021-07-16
Last modified:2022-07-08
Release date:2022-07-13
Identifier:methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
5BI
5BI
Name:methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside
Formula:C23 H22 F3 N O10
SMILES:COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F
InChi:InChI=1S/C23H22F3NO10/c1-11-3-5-12(6-4-11)20(30)36-18-17(29)16(10-28)35-22(34-2)19(18)37-21(31)14-8-7-13(23(24,25)26)9-15(14)27(32)33/h3-9,16-19,22,28-29H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:2021-07-16
Last modified:2022-07-08
Release date:2022-07-13
Identifier:methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside

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