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KB4
KB4
Name:4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
Formula:C16 H12 Cl N5 O2
SMILES:n4c1cccnc1c(N2c3c(NC(=O)C2)cc(OC)cc3)nc4Cl
InChi:InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-14-10(3-2-6-18-14)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)
Definition date:2018-11-19
Last modified:2019-11-08
Release date:2019-11-13
Identifier:4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
PJM
PJM
Name:N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
Formula:C36 H23 Cl F3 N7 O2
SMILES:c1(ncncc1F)c2cc(F)cc(c2)c3oc(nn3)c4ccc(cc4)C(=O)NC(Cn5ccnc5)c6c(Cl)cc(cc6)c7ccc(F)cc7
InChi:InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1
Definition date:2019-08-09
Last modified:2019-11-08
Release date:2019-11-13
Identifier:N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
DN9
DN9
Name:(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
Formula:C16 H24 N3 O11 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(CNCCNC(=O)C[C](O)(CC(O)=O)C(O)=O)c1O
InChi:InChI=1S/C16H24N3O11P/c1-9-14(23)11(10(6-19-9)8-30-31(27,28)29)7-17-2-3-18-12(20)4-16(26,15(24)25)5-13(21)22/h6,17,23,26H,2-5,7-8H2,1H3,(H,18,20)(H,21,22)(H,24,25)(H2,27,28,29)/t16-/m0/s1
Definition date:2019-08-16
Last modified:2019-11-08
Release date:2019-11-13
Identifier:(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
D8C
D8C
Name:N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
Formula:C26 H29 Cl N4 O5 S
SMILES:CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C
InChi:InChI=1S/C26H29ClN4O5S/c1-16-23(30-12-10-29(2)11-13-30)7-5-19-18-8-9-31(15-20(18)26(33)36-24(16)19)25(32)17-4-6-22(21(27)14-17)28-37(3,34)35/h4-7,14,28H,8-13,15H2,1-3H3
Definition date:2019-07-17
Last modified:2019-11-08
Release date:2019-11-13
Identifier:~{N}-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
HQV
HQV
Name:(2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:C19 H29 N3 O16 P2 S
SMILES:C(C2C(C(C(N1C=CC(=O)NC1=O)O2)O)O)OP(OP(OC3C(C(O)C(O)C(CO)S3)NC([C@H]=CC)=O)(O)=O)(=O)O
InChi:InChI=1S/C19H29N3O16P2S/c1-2-3-10(24)20-12-15(28)14(27)9(6-23)41-18(12)37-40(33,34)38-39(31,32)35-7-8-13(26)16(29)17(36-8)22-5-4-11(25)21-19(22)30/h2-5,8-9,12-18,23,26-29H,6-7H2,1H3,(H,20,24)(H,31,32)(H,33,34)(H,21,25,30)/b3-2+/t8-,9-,12-,13-,14-,15-,16-,17-,18+/m1/s1
Definition date:2018-07-18
Last modified:2019-11-01
Release date:2019-11-06
Identifier:(2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
HVN
HVN
Name:3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
Formula:C28 H31 N3 O3
SMILES:Cn1nc(C)c(c1C)c2cccc3c(CCCO[CH]4CCCc5ccccc45)c([nH]c23)C(O)=O
InChi:InChI=1S/C28H31N3O3/c1-17-25(18(2)31(3)30-17)23-13-7-12-21-22(27(28(32)33)29-26(21)23)14-8-16-34-24-15-6-10-19-9-4-5-11-20(19)24/h4-5,7,9,11-13,24,29H,6,8,10,14-16H2,1-3H3,(H,32,33)/t24-/m1/s1
Definition date:2018-12-20
Last modified:2019-11-01
Release date:2019-11-06
Identifier:3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
KWN
KWN
Name:(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
Formula:C21 H21 F3 N4 O2
SMILES:C[CH]1CC[CH](C)[CH]([CH]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O
InChi:InChI=1S/C21H21F3N4O2/c1-9-3-4-10(2)17(16(9)21(29)30)27-20-15(24)8-26-19(28-20)13-7-25-18-12(13)5-11(22)6-14(18)23/h5-10,16-17,25H,3-4H2,1-2H3,(H,29,30)(H,26,27,28)/t9-,10+,16+,17+/m1/s1
Definition date:2019-07-02
Last modified:2019-11-01
Release date:2019-11-06
Identifier:(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
L6P
L6P
Name:1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid
Formula:C19 H22 N2 O3
SMILES:c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3
InChi:InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24)
Definition date:2019-02-07
Last modified:2019-11-01
Release date:2019-11-06
Identifier:1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid
OR4
OR4
Name:[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid
Formula:C17 H14 O4
SMILES:C(O)(Cc1c3c(oc1)cc(OCc2ccccc2)cc3)=O
InChi:InChI=1S/C17H14O4/c18-17(19)8-13-11-21-16-9-14(6-7-15(13)16)20-10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)
Definition date:2019-07-02
Last modified:2019-11-01
Release date:2019-11-06
Identifier:[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid
OVG
OVG
Name:(6-butoxy-1-benzofuran-3-yl)acetic acid
Formula:C14 H16 O4
SMILES:C(=O)(O)Cc2coc1c2ccc(c1)OCCCC
InChi:InChI=1S/C14H16O4/c1-2-3-6-17-11-4-5-12-10(7-14(15)16)9-18-13(12)8-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16)
Definition date:2019-07-09
Last modified:2019-11-01
Release date:2019-11-06
Identifier:(6-butoxy-1-benzofuran-3-yl)acetic acid
OVJ
OVJ
Name:{6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid
Formula:C17 H15 N O4
SMILES:c1(ccc(OC)cc1)Nc3ccc2c(occ2CC(=O)O)c3
InChi:InChI=1S/C17H15NO4/c1-21-14-5-2-12(3-6-14)18-13-4-7-15-11(8-17(19)20)10-22-16(15)9-13/h2-7,9-10,18H,8H2,1H3,(H,19,20)
Definition date:2019-07-09
Last modified:2019-11-01
Release date:2019-11-06
Identifier:{6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid
OVS
OVS
Name:(6-phenoxy-1-benzofuran-3-yl)acetic acid
Formula:C16 H12 O4
SMILES:O(c1ccccc1)c2cc3c(cc2)c(CC(O)=O)co3
InChi:InChI=1S/C16H12O4/c17-16(18)8-11-10-19-15-9-13(6-7-14(11)15)20-12-4-2-1-3-5-12/h1-7,9-10H,8H2,(H,17,18)
Definition date:2019-07-09
Last modified:2019-11-01
Release date:2019-11-06
Identifier:(6-phenoxy-1-benzofuran-3-yl)acetic acid
KF7
KF7
Name:[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Formula:C21 H20 N3 O3 P S
SMILES:OP(C(Nc3c2cc(c1ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O
InChi:InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m0/s1
Definition date:2018-11-29
Last modified:2019-11-01
Release date:2019-11-06
Identifier:[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
KFA
KFA
Name:[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Formula:C21 H20 N3 O3 P S
SMILES:c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4)P(O)(O)=O
InChi:InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1
Definition date:2018-11-29
Last modified:2019-11-01
Release date:2019-11-06
Identifier:[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
QFV
QFV
Name:2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
Formula:C31 H29 Cl N6 O3 S
SMILES:c6c1c(cccc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)c(C)c6
InChi:InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1
Definition date:2019-10-24
Last modified:2019-11-01
Release date:2019-11-06
Identifier:2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
N7Y
N7Y
Name:adenosine 3',5'-bis(trihydrogen diphosphate)
Formula:C10 H17 N5 O16 P4
SMILES:O(P(=O)(O)O)P(O)(OC1C(C(OC1COP(=O)(O)OP(=O)(O)O)n2cnc3c(ncnc23)N)O)=O
InChi:InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
Definition date:2019-05-06
Last modified:2019-11-01
Release date:2019-11-06
Identifier:adenosine 3',5'-bis(trihydrogen diphosphate)
M2V
M2V
Name:[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Formula:C21 H19 Cl N3 O3 P S
SMILES:c3(c2c(sc(c1cc(Cl)c(cc1)C)c2)ncn3)NC(P(O)(O)=O)Cc4ccccc4
InChi:InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
Definition date:2019-03-19
Last modified:2019-11-01
Release date:2019-11-06
Identifier:[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
M2Y
M2Y
Name:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Formula:C21 H19 Cl N3 O3 P S
SMILES:c1(ncnc3c1cc(c2cc(Cl)c(C)cc2)s3)NC(Cc4ccccc4)P(O)(O)=O
InChi:InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m0/s1
Definition date:2019-03-19
Last modified:2019-11-01
Release date:2019-11-06
Identifier:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
M7N
M7N
Name:~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
Formula:C21 H30 N6 O
SMILES:CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3ncccn3)cc1
InChi:InChI=1S/C21H30N6O/c1-3-25(4-2)17-19-8-6-18(7-9-19)16-24-21(28)27-14-12-26(13-15-27)20-22-10-5-11-23-20/h5-11H,3-4,12-17H2,1-2H3,(H,24,28)
Definition date:2019-10-04
Last modified:2019-11-01
Release date:2019-11-06
Identifier:~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
M7T
M7T
Name:~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
Formula:C22 H28 N4 O2 S
SMILES:O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4
InChi:InChI=1S/C22H28N4O2S/c27-21(20-4-3-15-29-20)25-11-13-26(14-12-25)22(28)23-16-18-5-7-19(8-6-18)17-24-9-1-2-10-24/h3-8,15H,1-2,9-14,16-17H2,(H,23,28)
Definition date:2019-10-04
Last modified:2019-11-01
Release date:2019-11-06
Identifier:~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
M7W
M7W
Name:4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide
Formula:C20 H24 N4 O3
SMILES:COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc3)C(C)=O)cn1
InChi:InChI=1S/C20H24N4O3/c1-15(25)17-4-6-18(7-5-17)23-9-11-24(12-10-23)20(26)22-14-16-3-8-19(27-2)21-13-16/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)
Definition date:2019-10-04
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide
M7Z
M7Z
Name:4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
Formula:C20 H21 Cl N4 O
SMILES:Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
InChi:InChI=1S/C20H21ClN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)
Definition date:2019-10-04
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
M82
M82
Name:4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
Formula:C20 H21 I N4 O
SMILES:Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
InChi:InChI=1S/C20H21IN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)
Definition date:2019-10-04
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
M8K
M8K
Name:4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide
Formula:C21 H21 N5 O
SMILES:O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N
InChi:InChI=1S/C21H21N5O/c22-13-15-4-6-16(7-5-15)21(27)23-17-8-9-18-19(12-17)25-20(24-18)14-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,14H2,(H,23,27)(H,24,25)
Definition date:2019-10-04
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide
JWK
JWK
Name:2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
Formula:C16 H15 F N4 O
SMILES:CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3
InChi:InChI=1S/C16H15FN4O/c1-16(2,22)11-8-20-15(18)14-10(11)3-4-12(21-14)9-5-6-19-13(17)7-9/h3-8,22H,1-2H3,(H2,18,20)
Definition date:2019-04-05
Last modified:2019-11-01
Release date:2019-11-06
Identifier:2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol

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數據於2024-09-04公開中

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