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K3W
K3W
Name:3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide
Formula:C28 H29 N3 O4
SMILES:COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34)c1
InChi:InChI=1S/C28H29N3O4/c1-18(2)31-28(33)24-11-6-5-10-23(24)27(30-31)20-12-14-25(35-4)19(16-20)13-15-26(32)29-21-8-7-9-22(17-21)34-3/h5-9,12,14,16-18,23-24H,10-11H2,1-4H3,(H,29,32)/t23-,24+/m0/s1
Definition date:2019-04-17
Last modified:2019-07-19
Release date:2019-07-24
Identifier:3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide
O97
O97
Name:4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
Formula:C17 H14 N2 O2 S2
SMILES:c1(sc(cc1)C(NC2CC2)=O)c4cccc3c4cc(C(N)=O)s3
InChi:InChI=1S/C17H14N2O2S2/c18-16(20)15-8-11-10(2-1-3-12(11)23-15)13-6-7-14(22-13)17(21)19-9-4-5-9/h1-3,6-9H,4-5H2,(H2,18,20)(H,19,21)
Definition date:2019-06-19
Last modified:2019-07-19
Release date:2019-07-24
Identifier:4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
OBY
OBY
Name:5-[2-(acetylamino)-1-benzothiophen-4-yl]-N-cyclopropylthiophene-2-carboxamide
Formula:C18 H16 N2 O2 S2
SMILES:N(C1CC1)C(=O)c2ccc(s2)c3cccc4sc(cc34)NC(C)=O
InChi:InChI=1S/C18H16N2O2S2/c1-10(21)19-17-9-13-12(3-2-4-14(13)24-17)15-7-8-16(23-15)18(22)20-11-5-6-11/h2-4,7-9,11H,5-6H2,1H3,(H,19,21)(H,20,22)
Definition date:2019-06-20
Last modified:2019-07-19
Release date:2019-07-24
Identifier:5-[2-(acetylamino)-1-benzothiophen-4-yl]-N-cyclopropylthiophene-2-carboxamide
OCJ
OCJ
Name:4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
Formula:C21 H17 N3 O2 S2
SMILES:N(Cc1cccc(c1)N)C(=O)c2sc(cc2)c3cccc4c3cc(s4)C(N)=O
InChi:InChI=1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)
Definition date:2019-06-20
Last modified:2019-07-19
Release date:2019-07-24
Identifier:4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
OD1
OD1
Name:4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide
Formula:C17 H17 N3 O2 S2
SMILES:c1ccc3c(c1c2ccc(C(NCCCN)=O)s2)cc(C(=O)N)s3
InChi:InChI=1S/C17H17N3O2S2/c18-7-2-8-20-17(22)14-6-5-13(23-14)10-3-1-4-12-11(10)9-15(24-12)16(19)21/h1,3-6,9H,2,7-8,18H2,(H2,19,21)(H,20,22)
Definition date:2019-06-20
Last modified:2019-07-19
Release date:2019-07-24
Identifier:4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide
ONS
ONS
Name:(2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid
Formula:C26 H21 Cl2 N3 O4
SMILES:OC(=O)C(c1cccnc1)c2ccc(cc2)C5(NC(c3cc4c(n3C)ccc(c4Cl)Cl)=O)COC5
InChi:InChI=1S/C26H21Cl2N3O4/c1-31-20-9-8-19(27)23(28)18(20)11-21(31)24(32)30-26(13-35-14-26)17-6-4-15(5-7-17)22(25(33)34)16-3-2-10-29-12-16/h2-12,22H,13-14H2,1H3,(H,30,32)(H,33,34)/t22-/m0/s1
Definition date:2019-07-01
Last modified:2019-07-19
Release date:2019-07-24
Identifier:(2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid
ONV
ONV
Name:4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid
Formula:C22 H20 Cl N3 O7
SMILES:C4(COc1c(Cl)cc3c(c1)nc(C(NC(c2ccc(C(=O)O)cc2)CO)=O)c3)CNC(O4)=O
InChi:InChI=1S/C22H20ClN3O7/c23-15-5-13-6-17(25-16(13)7-19(15)32-10-14-8-24-22(31)33-14)20(28)26-18(9-27)11-1-3-12(4-2-11)21(29)30/h1-7,14,18,25,27H,8-10H2,(H,24,31)(H,26,28)(H,29,30)/t14-,18+/m0/s1
Definition date:2019-07-01
Last modified:2019-07-19
Release date:2019-07-24
Identifier:4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid
B0L
B0L
Name:4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
Formula:C22 H25 N O3
SMILES:c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H]C)=O)C(=O)NC=2)O
InChi:InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m0/s1
Definition date:2018-12-21
Last modified:2019-07-12
Release date:2019-07-17
Identifier:4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
B0O
B0O
Name:(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one
Formula:C22 H25 N O2
SMILES:C2(=O)C=1C4C(C(C=CC)OC=1C(=CN2)c3ccccc3)CCCC4C
InChi:InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m0/s1
Definition date:2018-12-21
Last modified:2019-07-12
Release date:2019-07-17
Identifier:(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one
B3O
B3O
Name:(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
Formula:C22 H25 N O2
SMILES:C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C
InChi:InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1
Definition date:2019-01-10
Last modified:2019-07-12
Release date:2019-07-17
Identifier:(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
HNS
HNS
Name:3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Formula:C13 H11 N O4
SMILES:O=C(O)C=1NC(=CC(C=1O)=O)c2ccccc2C
InChi:InChI=1S/C13H11NO4/c1-7-4-2-3-5-8(7)9-6-10(15)12(16)11(14-9)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)
Definition date:2018-07-16
Last modified:2019-07-12
Release date:2019-07-17
Identifier:3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid
HNY
HNY
Name:6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Formula:C14 H13 N O4
SMILES:O=C(O)C=1NC(=CC(C=1O)=O)c2c(cccc2)CC
InChi:InChI=1S/C14H13NO4/c1-2-8-5-3-4-6-9(8)10-7-11(16)13(17)12(15-10)14(18)19/h3-7,17H,2H2,1H3,(H,15,16)(H,18,19)
Definition date:2018-07-16
Last modified:2019-07-12
Release date:2019-07-17
Identifier:6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
HO1
HO1
Name:3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
Formula:C13 H9 N5 O4
SMILES:OC(=O)C=1NC(=CC(C=1O)=O)c2cccc(c2)c3nnnn3
InChi:InChI=1S/C13H9N5O4/c19-9-5-8(14-10(11(9)20)13(21)22)6-2-1-3-7(4-6)12-15-17-18-16-12/h1-5,20H,(H,14,19)(H,21,22)(H,15,16,17,18)
Definition date:2018-07-16
Last modified:2019-07-12
Release date:2019-07-17
Identifier:3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
HOG
HOG
Name:6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Formula:C13 H9 N O6
SMILES:OC(c1cccc(c1)C=2NC(C(O)=O)=C(O)C(C=2)=O)=O
InChi:InChI=1S/C13H9NO6/c15-9-5-8(14-10(11(9)16)13(19)20)6-2-1-3-7(4-6)12(17)18/h1-5,16H,(H,14,15)(H,17,18)(H,19,20)
Definition date:2018-07-16
Last modified:2019-07-12
Release date:2019-07-17
Identifier:6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
HQ7
HQ7
Name:5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
Formula:C26 H30 F N3 O5
SMILES:c1c(OC)nc4c(c1)C(C(=O)Nc3cc2CCC(c2c(c3)F)(C)C)N(CC4)C(CCCC(O)=O)=O
InChi:InChI=1S/C26H30FN3O5/c1-26(2)11-9-15-13-16(14-18(27)23(15)26)28-25(34)24-17-7-8-20(35-3)29-19(17)10-12-30(24)21(31)5-4-6-22(32)33/h7-8,13-14,24H,4-6,9-12H2,1-3H3,(H,28,34)(H,32,33)/t24-/m1/s1
Definition date:2018-07-16
Last modified:2019-07-12
Release date:2019-07-17
Identifier:5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
HRJ
HRJ
Name:3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Formula:C15 H11 N3 O6
SMILES:O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)C3=NOC(=O)N3
InChi:InChI=1S/C15H11N3O6/c1-6-4-7(13-17-15(23)24-18-13)2-3-8(6)9-5-10(19)12(20)11(16-9)14(21)22/h2-5,20H,1H3,(H,16,19)(H,21,22)(H,17,18,23)
Definition date:2018-07-18
Last modified:2019-07-12
Release date:2019-07-17
Identifier:3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
G8B
G8B
Name:3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
Formula:C23 H26 N6 O4 S
SMILES:COc1ccccc1NC(=O)c2nc(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4
InChi:InChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)17-9-7-16(8-10-17)19-15-25-22(24)21(26-19)23(30)27-18-5-3-4-6-20(18)33-2/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,27,30)
Definition date:2018-09-05
Last modified:2019-07-12
Release date:2019-07-17
Identifier:3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
G8E
G8E
Name:3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide
Formula:C20 H20 N6 O4 S
SMILES:Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4
InChi:InChI=1S/C20H20N6O4S/c21-19-18(20(27)24-15-2-1-7-22-12-15)25-17(13-23-19)14-3-5-16(6-4-14)31(28,29)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H2,21,23)(H,24,27)
Definition date:2018-09-05
Last modified:2019-07-12
Release date:2019-07-17
Identifier:3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide
G8N
G8N
Name:3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
Formula:C19 H26 N6 O4 S
SMILES:COCCNC(=O)c1nc(cnc1N)c2ccc(cc2)[S](=O)(=O)N3CCN(C)CC3
InChi:InChI=1S/C19H26N6O4S/c1-24-8-10-25(11-9-24)30(27,28)15-5-3-14(4-6-15)16-13-22-18(20)17(23-16)19(26)21-7-12-29-2/h3-6,13H,7-12H2,1-2H3,(H2,20,22)(H,21,26)
Definition date:2018-09-06
Last modified:2019-07-12
Release date:2019-07-17
Identifier:3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
JC5
JC5
Name:[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
Formula:C20 H27 N3 O2
SMILES:COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2
InChi:InChI=1S/C20H27N3O2/c1-24-20-18(12-22)9-15(11-21)10-19(20)25-8-4-7-23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,9-10H,4,7-8,11-14,21-22H2,1H3
Definition date:2019-02-14
Last modified:2019-07-12
Release date:2019-07-17
Identifier:[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
B9C
B9C
Name:N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
Formula:C24 H27 N7 O2 S
SMILES:C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc5ccccc5NS(C)(=O)=O
InChi:InChI=1S/C24H27N7O2S/c1-34(32,33)30-21-5-3-2-4-17(21)15-26-19-7-8-22-20(14-19)24(29-28-22)18-6-9-23(27-16-18)31-12-10-25-11-13-31/h2-9,14,16,25-26,30H,10-13,15H2,1H3,(H,28,29)
Definition date:2019-01-25
Last modified:2019-07-12
Release date:2019-07-17
Identifier:N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
BX6
BX6
Name:[(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
Formula:C12 H18 B N O3 S
SMILES:C[CH](CS)C(=O)N[CH](Cc1ccccc1)B(O)O
InChi:InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
Definition date:2019-03-27
Last modified:2019-07-12
Release date:2019-07-17
Identifier:[(1~{R})-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
BY0
BY0
Name:[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
Formula:C14 H18 B N O4 S
SMILES:C[CH](CS)C(=O)N[CH](Cc1coc2ccccc12)B(O)O
InChi:InChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1
Definition date:2019-03-27
Last modified:2019-07-12
Release date:2019-07-17
Identifier:[(1~{S})-2-(1-benzofuran-3-yl)-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
FH8
FH8
Name:5-carboxy methylrhodamine
Formula:C25 H23 N2 O5
SMILES:CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C(O)=O)C(O)=O)=[N+](C)C)c1
InChi:InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)/p+1
Definition date:2018-07-04
Last modified:2019-07-12
Release date:2019-07-17
Identifier:[9-(2,4-dicarboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
KUP
KUP
Name:5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
Formula:C13 H16 N4 O2
SMILES:Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N
InChi:InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
Definition date:2019-01-16
Last modified:2019-07-12
Release date:2019-07-17
Identifier:5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

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数据于2025-12-03公开中

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