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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
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
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
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
U5F
U5F
Name:5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
Formula:C9 H17 N2 O21 P5
SMILES:C1(OC(C(C1O)O)COP(=O)(O)OP(=O)(O)OP(O)(=O)OP(OP(=O)(O)O)(O)=O)N2C(NC(=O)C=C2)=O
InChi:InChI=1S/C9H17N2O21P5/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(28-8)3-27-34(19,20)30-36(23,24)32-37(25,26)31-35(21,22)29-33(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:2019-07-22
Last modified:2019-11-01
Release date:2019-11-06
Identifier:5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
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)
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
L8S
L8S
Name:9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
Formula:C10 H15 N4 O14 P3 S
SMILES:N2C(Nc1n(cnc1C2=O)C3C(O)C(O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)O3)=O
InChi:InChI=1S/C10H15N4O14P3S/c15-5-3(1-25-29(19,20)27-30(21,22)28-31(23,24)32)26-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H2,12,13,17,18)/t3-,5-,6+,9+/m0/s1
Definition date:2019-02-14
Last modified:2019-11-01
Release date:2019-11-06
Identifier:9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
LD9
LD9
Name:[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
Formula:C16 H13 N O3
SMILES:C(O)(Cc2coc3cc(Nc1ccccc1)ccc23)=O
InChi:InChI=1S/C16H13NO3/c18-16(19)8-11-10-20-15-9-13(6-7-14(11)15)17-12-4-2-1-3-5-12/h1-7,9-10,17H,8H2,(H,18,19)
Definition date:2019-07-02
Last modified:2019-11-01
Release date:2019-11-06
Identifier:[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
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
K4Y
K4Y
Name:4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
Formula:C11 H12 N4 O3 S
SMILES:COc2ncnc(NS(c1ccc(cc1)N)(=O)=O)c2
InChi:InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)
Definition date:2018-10-30
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
K7A
K7A
Name:5-hydroxypyrazine-2,3-dicarboxylic acid
Formula:C6 H4 N2 O5
SMILES:c1(c(C(O)=O)ncc(n1)O)C(O)=O
InChi:InChI=1S/C6H4N2O5/c9-2-1-7-3(5(10)11)4(8-2)6(12)13/h1H,(H,8,9)(H,10,11)(H,12,13)
Definition date:2018-11-05
Last modified:2019-11-01
Release date:2019-11-06
Identifier:5-hydroxypyrazine-2,3-dicarboxylic acid
K7D
K7D
Name:4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
Formula:C16 H11 N O3
SMILES:c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3
InChi:InChI=1S/C16H11NO3/c18-15-12-8-4-7-11(10-5-2-1-3-6-10)14(12)17-9-13(15)16(19)20/h1-9H,(H,17,18)(H,19,20)
Definition date:2018-11-05
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
C9X
C9X
Name:2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Formula:C34 H38 N3 O7 P
SMILES:CC1=C([CH](c2cccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5
InChi:InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3/t31-/m1/s1
Definition date:2019-04-23
Last modified:2019-11-01
Release date:2019-11-06
Identifier:2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
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

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数据于2025-07-09公开中

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