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GBV
GBV
Name:N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
Formula:C20 H26 N2 O4 S3
SMILES:C(COc1ccc(cc1)CC=2C(NC(=O)S=2)=O)NC(CCCCC3CCSS3)=O
InChi:InChI=1S/C20H26N2O4S3/c23-18(4-2-1-3-16-9-12-27-29-16)21-10-11-26-15-7-5-14(6-8-15)13-17-19(24)22-20(25)28-17/h5-8,16,28H,1-4,9-13H2,(H,21,23)(H,22,24,25)/t16-/m1/s1
Definition date:2018-05-18
Last modified:2019-05-17
Release date:2019-05-22
Identifier:N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
GDY
GDY
Name:(5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
Formula:C16 H13 N O3 S2
SMILES:c1cc(ccc1OCCc2cccs2)[C@H]=C3C(NC(=O)S3)=O
InChi:InChI=1S/C16H13NO3S2/c18-15-14(22-16(19)17-15)10-11-3-5-12(6-4-11)20-8-7-13-2-1-9-21-13/h1-6,9-10H,7-8H2,(H,17,18,19)
Definition date:2018-05-18
Last modified:2019-05-17
Release date:2019-05-22
Identifier:(5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
GH1
GH1
Name:(5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
Formula:C19 H17 N O5 S
SMILES:c1(ccc(cc1)CC2C(NC(=O)S2)=O)OCC(c3cccc(OC)c3)=O
InChi:InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)/t17-/m0/s1
Definition date:2018-05-21
Last modified:2019-05-17
Release date:2019-05-22
Identifier:(5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
KWY
KWY
Name:4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
Formula:C26 H25 N3 O
SMILES:CC(c4ccc(C(=O)Nc3cc(c1ccccc1)nn3c2ccccc2)cc4)(C)C
InChi:InChI=1S/C26H25N3O/c1-26(2,3)21-16-14-20(15-17-21)25(30)27-24-18-23(19-10-6-4-7-11-19)28-29(24)22-12-8-5-9-13-22/h4-18H,1-3H3,(H,27,30)
Definition date:2019-01-22
Last modified:2019-05-17
Release date:2019-05-22
Identifier:4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
L0M
L0M
Name:N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide
Formula:C27 H21 N5 O2
SMILES:Cc1nccn2c1nc(c2NC(=O)CN4c5ccccc5Oc3c4cccc3)c6ccccc6
InChi:InChI=1S/C27H21N5O2/c1-18-26-30-25(19-9-3-2-4-10-19)27(31(26)16-15-28-18)29-24(33)17-32-20-11-5-7-13-22(20)34-23-14-8-6-12-21(23)32/h2-16H,17H2,1H3,(H,29,33)
Definition date:2019-01-30
Last modified:2019-05-17
Release date:2019-05-22
Identifier:N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide
L0P
L0P
Name:N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
Formula:C24 H20 N4 O2 S
SMILES:Cc1cccn2c1nc(c2NC(=O)CN4C(CSc3c4cccc3)=O)c5ccccc5
InChi:InChI=1S/C24H20N4O2S/c1-16-8-7-13-27-23(16)26-22(17-9-3-2-4-10-17)24(27)25-20(29)14-28-18-11-5-6-12-19(18)31-15-21(28)30/h2-13H,14-15H2,1H3,(H,25,29)
Definition date:2019-01-30
Last modified:2019-05-17
Release date:2019-05-22
Identifier:N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
LRS
LRS
Name:N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C25 H30 N8 O3
SMILES:c3(cc2nc(N1CCOCC1)n(c2cc3NC(=O)c5c4ncccn4nc5)C)N6CCC(CC6)CO
InChi:InChI=1S/C25H30N8O3/c1-30-21-13-20(28-24(35)18-15-27-33-6-2-5-26-23(18)33)22(31-7-3-17(16-34)4-8-31)14-19(21)29-25(30)32-9-11-36-12-10-32/h2,5-6,13-15,17,34H,3-4,7-12,16H2,1H3,(H,28,35)
Definition date:2019-03-13
Last modified:2019-05-17
Release date:2019-05-22
Identifier:N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
LS7
LS7
Name:N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C21 H23 N5 O3
SMILES:c51c(cc(c(c1)NC(=O)c2cnn3c2nccc3)N4CCOCC4)OC(C5)(C)C
InChi:InChI=1S/C21H23N5O3/c1-21(2)12-14-10-16(17(11-18(14)29-21)25-6-8-28-9-7-25)24-20(27)15-13-23-26-5-3-4-22-19(15)26/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,24,27)
Definition date:2019-03-13
Last modified:2019-05-17
Release date:2019-05-22
Identifier:N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
LSV
LSV
Name:N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C21 H23 N5 O4
SMILES:c45cc(NC(c1c2n(nc1)cccn2)=O)c(N3CCOCC3)cc4OC(C5)(C)CO
InChi:InChI=1S/C21H23N5O4/c1-21(13-27)11-14-9-16(17(10-18(14)30-21)25-5-7-29-8-6-25)24-20(28)15-12-23-26-4-2-3-22-19(15)26/h2-4,9-10,12,27H,5-8,11,13H2,1H3,(H,24,28)/t21-/m1/s1
Definition date:2019-03-13
Last modified:2019-05-17
Release date:2019-05-22
Identifier:N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
EXN
EXN
Name:[9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium
Formula:C20 H21 N2 O
SMILES:CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occc4
InChi:InChI=1S/C20H20N2O/c1-3-22-18-9-6-14(13-21-2)11-17(18)16-8-7-15(12-19(16)22)20-5-4-10-23-20/h4-12,21H,3,13H2,1-2H3/p+1
Definition date:2018-05-03
Last modified:2019-05-17
Release date:2019-05-22
Identifier:[9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium
EXQ
EXQ
Name:[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
Formula:C21 H23 N2 S
SMILES:CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4scc(C)c4
InChi:InChI=1S/C21H22N2S/c1-4-23-19-8-5-15(12-22-3)10-18(19)17-7-6-16(11-20(17)23)21-9-14(2)13-24-21/h5-11,13,22H,4,12H2,1-3H3/p+1
Definition date:2018-05-03
Last modified:2019-05-17
Release date:2019-05-22
Identifier:[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
EY2
EY2
Name:(7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium
Formula:C16 H18 Br N2
SMILES:CCn1c2ccc(C[NH2+]C)cc2c3ccc(Br)cc13
InChi:InChI=1S/C16H17BrN2/c1-3-19-15-7-4-11(10-18-2)8-14(15)13-6-5-12(17)9-16(13)19/h4-9,18H,3,10H2,1-2H3/p+1
Definition date:2018-05-03
Last modified:2019-05-17
Release date:2019-05-22
Identifier:(7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium
EYB
EYB
Name:[9-ethyl-7-(1,2-oxazol-4-yl)carbazol-3-yl]methyl-methyl-azanium
Formula:C19 H20 N3 O
SMILES:CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4conc4
InChi:InChI=1S/C19H19N3O/c1-3-22-18-7-4-13(10-20-2)8-17(18)16-6-5-14(9-19(16)22)15-11-21-23-12-15/h4-9,11-12,20H,3,10H2,1-2H3/p+1
Definition date:2018-05-04
Last modified:2019-05-17
Release date:2019-05-22
Identifier:[9-ethyl-7-(1,2-oxazol-4-yl)carbazol-3-yl]methyl-methyl-azanium
EYE
EYE
Name:[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
Formula:C21 H23 N2 S
SMILES:CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4
InChi:InChI=1S/C21H22N2S/c1-4-23-19-9-6-15(13-22-3)11-18(19)17-8-7-16(12-20(17)23)21-10-5-14(2)24-21/h5-12,22H,4,13H2,1-3H3/p+1
Definition date:2018-05-04
Last modified:2019-05-17
Release date:2019-05-22
Identifier:[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
EYQ
EYQ
Name:~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
Formula:C25 H31 N7 O2
SMILES:C[CH](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C
InChi:InChI=1S/C25H31N7O2/c1-15-13-27-25(30-24(34)17-7-8-17)29-21(15)19-14-26-22-18(19)5-4-6-20(22)28-23(33)16(2)32-11-9-31(3)10-12-32/h4-6,13-14,16-17,26H,7-12H2,1-3H3,(H,28,33)(H,27,29,30,34)/t16-/m1/s1
Definition date:2018-05-04
Last modified:2019-05-17
Release date:2019-05-22
Identifier:~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
EZ2
EZ2
Name:~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide
Formula:C22 H21 N5 O2
SMILES:C[CH](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4
InChi:InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m1/s1
Definition date:2018-05-08
Last modified:2019-05-17
Release date:2019-05-22
Identifier:~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide
KC5
KC5
Name:(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
Formula:C20 H15 Cl2 N O4
SMILES:COc1ccc(NC=C2C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1
InChi:InChI=1S/C20H15Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-5,8-9,23,25H,6-7H2,1H3/b13-9+
Definition date:2019-05-11
Last modified:2019-05-17
Release date:2019-05-22
Identifier:(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
KC8
KC8
Name:2-[4-[(4~{S})-4-methyl-2-oxidanylidene-imidazolidin-4-yl]phenyl]-3~{H}-quinazolin-4-one
Formula:C18 H16 N4 O2
SMILES:C[C]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
InChi:InChI=1S/C18H16N4O2/c1-18(10-19-17(24)22-18)12-8-6-11(7-9-12)15-20-14-5-3-2-4-13(14)16(23)21-15/h2-9H,10H2,1H3,(H2,19,22,24)(H,20,21,23)/t18-/m1/s1
Definition date:2019-05-11
Last modified:2019-05-17
Release date:2019-05-22
Identifier:2-[4-[(4~{S})-4-methyl-2-oxidanylidene-imidazolidin-4-yl]phenyl]-3~{H}-quinazolin-4-one
KG4
KG4
Name:5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine
Formula:C11 H14 N5 O9 P
SMILES:OP(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)(OC(O)=O)=O
InChi:InChI=1S/C11H14N5O9P/c12-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-26(21,22)25-11(19)20/h2-4,6-7,10,17-18H,1H2,(H,19,20)(H,21,22)(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
Definition date:2018-12-03
Last modified:2019-05-17
Release date:2019-05-22
Identifier:5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine
9JF
9JF
Name:N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
Formula:C20 H13 N O7 S
SMILES:N(S(=O)(=O)c1c(O)cccc1)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
InChi:InChI=1S/C20H13NO7S/c22-14-7-3-4-8-15(14)29(27,28)21-13-9-12-16(20(26)19(13)25)18(24)11-6-2-1-5-10(11)17(12)23/h1-9,21-22,25-26H
Definition date:2018-05-10
Last modified:2019-05-17
Release date:2019-05-22
Identifier:N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
9ZC
9ZC
Name:N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
Formula:C21 H23 N3 O4
SMILES:c2(c1c(cc(O)c(c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C
InChi:InChI=1S/C21H23N3O4/c1-11(2)15-9-16(18(27)10-17(15)26)20-19(21(24-23-20)22-12(3)25)13-5-7-14(28-4)8-6-13/h5-11,26-27H,1-4H3,(H2,22,23,24,25)
Definition date:2018-09-07
Last modified:2019-05-17
Release date:2019-05-22
Identifier:N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
N73
N73
Name:(2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide
Formula:C20 H24 N2 O5 S
SMILES:CC(C)ON([CH](C(C)C)C(=O)N=O)[S](=O)(=O)c1ccc(cc1)c2ccccc2
InChi:InChI=1S/C20H24N2O5S/c1-14(2)19(20(23)21-24)22(27-15(3)4)28(25,26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19H,1-4H3/t19-/m1/s1
Definition date:2014-12-19
Last modified:2019-05-17
Release date:2015-04-22
Identifier:(2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide
N8J
N8J
Name:(2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
Formula:C27 H26 Cl2 N2 O4 S
SMILES:N2(CC1CCC1)CC(Oc3c2cc(cc3)C(NS(Cc4ccccc4)(=O)=O)=O)c5ccc(Cl)cc5Cl
InChi:InChI=1S/C27H26Cl2N2O4S/c28-21-10-11-22(23(29)14-21)26-16-31(15-18-7-4-8-18)24-13-20(9-12-25(24)35-26)27(32)30-36(33,34)17-19-5-2-1-3-6-19/h1-3,5-6,9-14,18,26H,4,7-8,15-17H2,(H,30,32)/t26-/m1/s1
Definition date:2019-05-08
Last modified:2019-05-17
Release date:2019-05-22
Identifier:(2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
LTY
LTY
Name:N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C22 H23 N7 O
SMILES:c4c(NC(c1c2n(nc1)cccn2)=O)c(N3CCC(CC3)CN)cc5c4cccn5
InChi:InChI=1S/C22H23N7O/c23-13-15-4-9-28(10-5-15)20-12-18-16(3-1-6-24-18)11-19(20)27-22(30)17-14-26-29-8-2-7-25-21(17)29/h1-3,6-8,11-12,14-15H,4-5,9-10,13,23H2,(H,27,30)
Definition date:2019-03-14
Last modified:2019-05-17
Release date:2019-05-22
Identifier:N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
B0F
B0F
Name:(4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
Formula:C45 H56 N6 O8 S2
SMILES:Cc1cc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc(C)c1OCC(=O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[CH]5C(=O)N[CH]6[CH](O)Cc7ccccc67
InChi:InChI=1S/C45H56N6O8S2/c1-25-18-29(46-35(53)17-11-10-16-34-38-32(23-60-34)48-44(58)50-38)19-26(2)40(25)59-22-36(54)47-31(20-27-12-6-5-7-13-27)39(55)43(57)51-24-61-45(3,4)41(51)42(56)49-37-30-15-9-8-14-28(30)21-33(37)52/h5-9,12-15,18-19,31-34,37-39,41,52,55H,10-11,16-17,20-24H2,1-4H3,(H,46,53)(H,47,54)(H,49,56)(H2,48,50,58)/t31-,32-,33+,34-,37-,38-,39-,41+/m0/s1
Definition date:2018-12-20
Last modified:2019-05-17
Release date:2019-05-22
Identifier:(4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide

226707

数据于2024-10-30公开中

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