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XN5
XN5
Name:5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
Formula:C15 H12 F N3 O S
SMILES:Fc1ccc(CNc2ncccc2c2ccsn2)c(O)c1
InChi:InChI=1S/C15H12FN3OS/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18)
Definition date:2022-11-29
Last modified:2023-12-08
Release date:2023-12-13
Identifier:5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
XN9
XN9
Name:5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
Formula:C14 H12 F N5 O
SMILES:Fc1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1
InChi:InChI=1S/C14H12FN5O/c15-10-4-3-9(12(21)6-10)7-17-13-11(2-1-5-16-13)14-18-8-19-20-14/h1-6,8,21H,7H2,(H,16,17)(H,18,19,20)
Definition date:2022-11-29
Last modified:2023-12-08
Release date:2023-12-13
Identifier:5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
UJR
UJR
Name:(2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal
Formula:C7 H8 I N3 O S
SMILES:N[CH](CSc1ncc(I)cn1)C=O
InChi:InChI=1S/C7H8IN3OS/c8-5-1-10-7(11-2-5)13-4-6(9)3-12/h1-3,6H,4,9H2/t6-/m1/s1
Synonyms:arylated cysteine
Definition date:2023-02-06
Last modified:2023-12-08
Release date:2023-12-13
Identifier:(2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal
XNK
XNK
Name:5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
Formula:C14 H11 F N4 O2
SMILES:Fc1ccc(CNc2ncccc2c2ncon2)c(O)c1
InChi:InChI=1S/C14H11FN4O2/c15-10-4-3-9(12(20)6-10)7-17-13-11(2-1-5-16-13)14-18-8-21-19-14/h1-6,8,20H,7H2,(H,16,17)
Definition date:2022-11-29
Last modified:2023-12-08
Release date:2023-12-13
Identifier:5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
XOW
XOW
Name:5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
Formula:C15 H13 F N4 O
SMILES:Fc1ccc(CNc2ncccc2c2ncc[NH]2)c(O)c1
InChi:InChI=1S/C15H13FN4O/c16-11-4-3-10(13(21)8-11)9-20-15-12(2-1-5-17-15)14-18-6-7-19-14/h1-8,21H,9H2,(H,17,20)(H,18,19)
Definition date:2022-12-03
Last modified:2023-12-08
Release date:2023-12-13
Identifier:5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
YOT
YOT
Name:(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione
Formula:C20 H16 N4 O4
SMILES:O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)Nc1noc2ccccc21
InChi:InChI=1S/C20H16N4O4/c25-17-8-7-15(19(26)22-17)24-10-11-9-12(5-6-13(11)20(24)27)21-18-14-3-1-2-4-16(14)28-23-18/h1-6,9,15H,7-8,10H2,(H,21,23)(H,22,25,26)/t15-/m0/s1
Definition date:2023-02-15
Last modified:2023-12-08
Release date:2023-12-13
Identifier:(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione
XB2
XB2
Name:6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
Formula:C15 H19 N3 O2
SMILES:CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2
InChi:InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1
Definition date:2023-10-26
Last modified:2023-12-08
Release date:2023-12-13
Identifier:6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
YAE
YAE
Name:(E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine
Formula:C14 H21 N2 O7 P S
SMILES:Oc1c(/C=N/C(CCSCC)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)
Definition date:2023-11-29
Last modified:2023-12-08
Release date:2023-12-13
Identifier:(E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine
V1O
V1O
Name:5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
Formula:C17 H19 Br N2 O4
SMILES:COc1ccc(cc1O)N=Nc2cc(OC)c(CCBr)c(OC)c2
InChi:InChI=1S/C17H19BrN2O4/c1-22-15-5-4-11(8-14(15)21)19-20-12-9-16(23-2)13(6-7-18)17(10-12)24-3/h4-5,8-10,21H,6-7H2,1-3H3
Definition date:2023-02-20
Last modified:2023-12-08
Release date:2023-12-13
Identifier:5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
XSE
XSE
Name:(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
Formula:C21 H18 F N7 O S
SMILES:O=C(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1cc2ncsc2cc1
InChi:InChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28)
Definition date:2022-12-06
Last modified:2023-12-08
Release date:2023-12-13
Identifier:(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
YAR
YAR
Name:(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid
Formula:C14 H21 N2 O7 P S
SMILES:O=C(O)C(CCSCC)=NC=C1/C(O)=C(C)NC=C1COP(=O)(O)O
InChi:InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,15,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)/b11-7-,16-12+
Definition date:2023-11-29
Last modified:2023-12-08
Release date:2023-12-13
Identifier:(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid
VIZ
VIZ
Name:2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid
Formula:C18 H16 N2 O6 S2
SMILES:ON1C(=CSC1=NC(=O)C[S](=O)(=O)Cc2ccc3ccccc3c2)CC(O)=O
InChi:InChI=1S/C18H16N2O6S2/c21-16(19-18-20(24)15(9-27-18)8-17(22)23)11-28(25,26)10-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,9,24H,8,10-11H2,(H,22,23)/b19-18-
Definition date:2023-07-27
Last modified:2023-12-08
Release date:2023-12-13
Identifier:2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid
KHR
KHR
Name:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
Formula:C21 H20 F N5 O4 S
SMILES:COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
InChi:InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3
Definition date:2023-08-14
Last modified:2023-12-08
Release date:2023-12-13
Identifier:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
KI7
KI7
Name:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
Formula:C22 H20 F2 N4 O7 S2
SMILES:COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3
Definition date:2023-08-14
Last modified:2023-12-08
Release date:2023-12-13
Identifier:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
KIH
KIH
Name:3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
Formula:C23 H23 F N4 O5 S
SMILES:COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3
Definition date:2023-08-14
Last modified:2023-12-08
Release date:2023-12-13
Identifier:3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
N6N
N6N
Name:3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
Formula:C8 H6 Br N3 S
SMILES:Brc1cccc(c1)C2=NNC(=S)N2
InChi:InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
N7C
N7C
Name:~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
Formula:C11 H11 N3 O
SMILES:Cn1cnc2c(NC(=O)C=C)cccc12
InChi:InChI=1S/C11H11N3O/c1-3-10(15)13-8-5-4-6-9-11(8)12-7-14(9)2/h3-7H,1H2,2H3,(H,13,15)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
N86
N86
Name:~{N}-quinolin-7-ylprop-2-enamide
Formula:C12 H10 N2 O
SMILES:C=CC(=O)Nc1ccc2cccnc2c1
InChi:InChI=1S/C12H10N2O/c1-2-12(15)14-10-6-5-9-4-3-7-13-11(9)8-10/h2-8H,1H2,(H,14,15)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-quinolin-7-ylprop-2-enamide
N8O
N8O
Name:~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
Formula:C12 H15 N5 O
SMILES:CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12
InChi:InChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
N99
N99
Name:~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
Formula:C10 H9 N3 O
SMILES:C=CC(=O)Nc1cc2ccccn2n1
InChi:InChI=1S/C10H9N3O/c1-2-10(14)11-9-7-8-5-3-4-6-13(8)12-9/h2-7H,1H2,(H,11,12,14)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
N9L
N9L
Name:~{N}-(4-phenylpyridin-2-yl)prop-2-enamide
Formula:C14 H12 N2 O
SMILES:C=CC(=O)Nc1cc(ccn1)c2ccccc2
InChi:InChI=1S/C14H12N2O/c1-2-14(17)16-13-10-12(8-9-15-13)11-6-4-3-5-7-11/h2-10H,1H2,(H,15,16,17)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-(4-phenylpyridin-2-yl)prop-2-enamide
N9R
N9R
Name:~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
Formula:C16 H14 N4 O
SMILES:Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13
InChi:InChI=1S/C16H14N4O/c1-3-16(21)19-15-8-13(17-10-18-15)12-9-20(2)14-7-5-4-6-11(12)14/h3-10H,1H2,2H3,(H,17,18,19,21)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
L4F
L4F
Name:2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
Formula:C41 H49 N7 O6 S
SMILES:NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
InChi:InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1
Definition date:2022-11-10
Last modified:2023-12-08
Release date:2023-12-13
Identifier:2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
LWX
LWX
Name:6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
Formula:C30 H33 Br N6 O2
SMILES:CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)c4n3)c6ccccc6Br)cc2C
InChi:InChI=1S/C30H33BrN6O2/c1-20-16-22(9-10-27(20)36-13-11-35(2)12-14-36)33-30-32-18-21-17-25(24-7-3-4-8-26(24)31)29(38)37(28(21)34-30)19-23-6-5-15-39-23/h3-4,7-10,16-18,23H,5-6,11-15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1
Definition date:2022-12-16
Last modified:2023-12-08
Release date:2023-12-13
Identifier:6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2~{S})-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
LXO
LXO
Name:4-(pyridin-4-ylamino)butanoic acid
Formula:C9 H12 N2 O2
SMILES:OC(=O)CCCNc1ccncc1
InChi:InChI=1S/C9H12N2O2/c12-9(13)2-1-5-11-8-3-6-10-7-4-8/h3-4,6-7H,1-2,5H2,(H,10,11)(H,12,13)
Definition date:2022-12-16
Last modified:2023-12-08
Release date:2023-12-13
Identifier:4-(pyridin-4-ylamino)butanoic acid

223532

数据于2024-08-07公开中

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