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8G1
8G1
Name:(3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile
Formula:C26 H18 Cl F N4 O4
SMILES:C=51C(CCN(C1=O)Cc2ccc(c(c2)Cl)F)=C6C(=O)NC3(CCc4c3c(C#N)ccc4)N6C(C=5O)=O
InChi:InChI=1S/C26H18ClFN4O4/c27-17-10-13(4-5-18(17)28)12-31-9-7-16-19(24(31)35)22(33)25(36)32-21(16)23(34)30-26(32)8-6-14-2-1-3-15(11-29)20(14)26/h1-5,10,33H,6-9,12H2,(H,30,34)/t26-/m1/s1
Definition date:2017-02-03
Last modified:2017-03-24
Release date:2017-03-29
Identifier:(3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile
8G4
8G4
Name:(1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
Formula:C28 H24 Cl F N4 O6
SMILES:Fc1ccc(cc1Cl)CN2C(C=7C(CC2)=C3N(C6(N(C3=O)CCN4C(C=CC4=O)=O)C5CC5CC6)C(=O)C=7O)=O
InChi:InChI=1S/C28H24ClFN4O6/c29-18-11-14(1-2-19(18)30)13-31-8-6-16-22(25(31)38)24(37)27(40)34-23(16)26(39)33(28(34)7-5-15-12-17(15)28)10-9-32-20(35)3-4-21(32)36/h1-4,11,15,17,37H,5-10,12-13H2/t15-,17+,28+/m1/s1
Definition date:2017-02-03
Last modified:2017-03-24
Release date:2017-03-29
Identifier:(1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
8GJ
8GJ
Name:(2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
Formula:C18 H21 F N2 O6 S
SMILES:C2(c1ccc(cc1F)OC)=CC(N(C=C2)CCC(C)(S(C)(=O)=O)C(NO)=O)=O
InChi:InChI=1S/C18H21FN2O6S/c1-18(17(23)20-24,28(3,25)26)7-9-21-8-6-12(10-16(21)22)14-5-4-13(27-2)11-15(14)19/h4-6,8,10-11,24H,7,9H2,1-3H3,(H,20,23)/t18-/m1/s1
Definition date:2017-02-04
Last modified:2017-03-24
Release date:2017-03-29
Identifier:(2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
8KW
8KW
Name:3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol
Formula:C15 H16 O3
SMILES:COc1cc(O)cc(CCc2ccccc2O)c1
InChi:InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
Definition date:2017-02-09
Last modified:2017-03-24
Release date:2017-03-29
Identifier:3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol
8MA
8MA
Name:4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid
Formula:C26 H26 F N3 O3
SMILES:C1CC(CCC1)Cc2cccc(n2)C(Nc3c(cc(C(O)=O)cc3)Nc4ccc(cc4)F)=O
InChi:InChI=1S/C26H26FN3O3/c27-19-10-12-20(13-11-19)28-24-16-18(26(32)33)9-14-22(24)30-25(31)23-8-4-7-21(29-23)15-17-5-2-1-3-6-17/h4,7-14,16-17,28H,1-3,5-6,15H2,(H,30,31)(H,32,33)
Definition date:2017-02-16
Last modified:2017-03-24
Release date:2017-03-29
Identifier:4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid
8N4
8N4
Name:4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid
Formula:C27 H26 F3 N3 O4
SMILES:C1CC(CCC1)Cc2cccc(n2)C(Nc3c(cc(C(O)=O)cc3)Nc4cccc(c4)OC(F)(F)F)=O
InChi:InChI=1S/C27H26F3N3O4/c28-27(29,30)37-21-10-4-8-20(16-21)32-24-15-18(26(35)36)12-13-22(24)33-25(34)23-11-5-9-19(31-23)14-17-6-2-1-3-7-17/h4-5,8-13,15-17,32H,1-3,6-7,14H2,(H,33,34)(H,35,36)
Definition date:2017-02-21
Last modified:2017-03-24
Release date:2017-03-29
Identifier:4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid
8Q4
8Q4
Name:2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl hydrogen carbonate
Formula:C20 H21 Cl N2 O4
SMILES:CC(c1cccc(C(=C)C)c1)(C)NC(=O)Nc2cc(OC(=O)O)c(cc2)Cl
InChi:InChI=1S/C20H21ClN2O4/c1-12(2)13-6-5-7-14(10-13)20(3,4)23-18(24)22-15-8-9-16(21)17(11-15)27-19(25)26/h5-11H,1H2,2-4H3,(H,25,26)(H2,22,23,24)
Definition date:2017-02-28
Last modified:2017-03-24
Release date:2017-03-29
Identifier:2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl hydrogen carbonate
8Q8
8Q8
Name:(2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide
Formula:C27 H31 N5 O3
SMILES:CC(C)(N)[CH](N[CH]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO
InChi:InChI=1S/C27H31N5O3/c1-27(2,28)25(26(34)31-35)30-23-12-10-21-15-19(9-11-22(21)23)6-3-18-4-7-20(8-5-18)16-32-14-13-29-24(32)17-33/h4-5,7-9,11,13-15,23,25,30,33,35H,10,12,16-17,28H2,1-2H3,(H,31,34)/t23-,25-/m1/s1
Definition date:2017-02-23
Last modified:2017-03-24
Release date:2017-03-29
Identifier:(2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide
8R4
8R4
Name:2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid
Formula:C25 H21 N O3
SMILES:c1(c(C(O)=O)ccc(c1)c2coc3ncc(cc23)c4ccccc4)C5CCCC5
InChi:InChI=1S/C25H21NO3/c27-25(28)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-29-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,27,28)
Definition date:2017-03-03
Last modified:2017-03-24
Release date:2017-03-29
Identifier:2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid
5KN
5KN
Name:2,4-di(morpholin-4-yl)aniline
Formula:C14 H21 N3 O2
SMILES:c1c(N)c(cc(c1)N2CCOCC2)N3CCOCC3
InChi:InChI=1S/C14H21N3O2/c15-13-2-1-12(16-3-7-18-8-4-16)11-14(13)17-5-9-19-10-6-17/h1-2,11H,3-10,15H2
Definition date:2015-10-13
Last modified:2017-03-24
Release date:2017-03-29
Identifier:2,4-di(morpholin-4-yl)aniline
6C4
6C4
Name:N-(cyclopentylmethyl)cyclopentanecarboxamide
Formula:C12 H21 N O
SMILES:C2(C(=O)NCC1CCCC1)CCCC2
InChi:InChI=1S/C12H21NO/c14-12(11-7-3-4-8-11)13-9-10-5-1-2-6-10/h10-11H,1-9H2,(H,13,14)
Definition date:2016-03-09
Last modified:2017-03-24
Release date:2017-03-29
Identifier:N-(cyclopentylmethyl)cyclopentanecarboxamide
6C5
6C5
Name:N-(cyclopentylmethyl)pyrrolidine-1-carboxamide
Formula:C11 H20 N2 O
SMILES:C1CCCN1C(NCC2CCCC2)=O
InChi:InChI=1S/C11H20N2O/c14-11(13-7-3-4-8-13)12-9-10-5-1-2-6-10/h10H,1-9H2,(H,12,14)
Definition date:2016-03-09
Last modified:2017-03-24
Release date:2017-03-29
Identifier:N-(cyclopentylmethyl)pyrrolidine-1-carboxamide
6C8
6C8
Name:(2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
Formula:C11 H13 N O2
SMILES:O=C(C=Cc1cocc1)N2CCCC2
InChi:InChI=1S/C11H13NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h3-5,8-9H,1-2,6-7H2/b4-3+
Definition date:2016-03-09
Last modified:2017-03-24
Release date:2017-03-29
Identifier:(2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
6C9
6C9
Name:N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide
Formula:C10 H18 N2 O2
SMILES:O=C(N1CCCC1)NCC2CCOC2
InChi:InChI=1S/C10H18N2O2/c13-10(12-4-1-2-5-12)11-7-9-3-6-14-8-9/h9H,1-8H2,(H,11,13)/t9-/m0/s1
Definition date:2016-03-09
Last modified:2017-03-24
Release date:2017-03-29
Identifier:N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide
6CC
6CC
Name:5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide
Formula:C9 H8 Cl N3 O2 S2
SMILES:c2c(c1cc(c(Cl)cc1)S(=O)(=O)N)nc(N)s2
InChi:InChI=1S/C9H8ClN3O2S2/c10-6-2-1-5(3-8(6)17(12,14)15)7-4-16-9(11)13-7/h1-4H,(H2,11,13)(H2,12,14,15)
Definition date:2016-03-10
Last modified:2017-03-24
Release date:2017-03-29
Identifier:5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide
6CX
6CX
Name:5'-{[(3S)-3-amino-3-carboxypropyl][(1H-imidazol-4-yl)methyl]amino}-5'-deoxyadenosine
Formula:C18 H25 N9 O5
SMILES:c2nc1n(cnc1c(n2)N)C4C(C(C(CN(Cc3cncn3)CCC(C(O)=O)N)O4)O)O
InChi:InChI=1S/C18H25N9O5/c19-10(18(30)31)1-2-26(4-9-3-21-6-22-9)5-11-13(28)14(29)17(32-11)27-8-25-12-15(20)23-7-24-16(12)27/h3,6-8,10-11,13-14,17,28-29H,1-2,4-5,19H2,(H,21,22)(H,30,31)(H2,20,23,24)/t10-,11+,13+,14+,17+/m0/s1
Definition date:2016-03-15
Last modified:2017-03-24
Release date:2017-03-29
Identifier:5'-{[(3S)-3-amino-3-carboxypropyl][(1H-imidazol-4-yl)methyl]amino}-5'-deoxyadenosine
6E1
6E1
Name:3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside
Formula:C28 H28 F8 N2 O12 S
SMILES:c4(c(OC)c(F)c(c(C(NC3C(C(SC2C(C(NC(c1c(F)c(c(OC)c(F)c1F)F)=O)C(O)C(O2)CO)O)OC(C3O)CO)O)=O)c4F)F)F
InChi:InChI=1S/C28H28F8N2O12S/c1-47-23-13(33)9(29)7(10(30)14(23)34)25(45)37-17-19(41)5(3-39)49-27(21(17)43)51-28-22(44)18(20(42)6(4-40)50-28)38-26(46)8-11(31)15(35)24(48-2)16(36)12(8)32/h5-6,17-22,27-28,39-44H,3-4H2,1-2H3,(H,37,45)(H,38,46)/t5-,6-,17+,18+,19+,20+,21-,22-,27+,28+/m1/s1
Definition date:2016-03-18
Last modified:2017-03-24
Release date:2017-03-29
Identifier:3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside
6FG
6FG
Name:3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
Formula:C11 H15 N O2
SMILES:O=C(N1CCCC1)CCc2ccoc2
InChi:InChI=1S/C11H15NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h5,8-9H,1-4,6-7H2
Definition date:2016-03-30
Last modified:2017-03-24
Release date:2017-03-29
Identifier:3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
6FR
6FR
Name:1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine
Formula:C11 H21 N O2 S
SMILES:O=S(CCC1CCCC1)(=O)N2CCCC2
InChi:InChI=1S/C11H21NO2S/c13-15(14,12-8-3-4-9-12)10-7-11-5-1-2-6-11/h11H,1-10H2
Definition date:2016-03-31
Last modified:2017-03-24
Release date:2017-03-29
Identifier:1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine
6LE
6LE
Name:(1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol
Formula:C8 H10 Cl N O
SMILES:c1c(ccc(c1)C(CN)O)Cl
InChi:InChI=1S/C8H10ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1
Definition date:2016-04-30
Last modified:2017-03-24
Release date:2017-03-29
Identifier:(1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol
6LJ
6LJ
Name:2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile
Formula:C24 H26 N4
SMILES:C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccccc3C#N)c4
InChi:InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27)
Definition date:2016-05-02
Last modified:2017-03-24
Release date:2017-03-29
Identifier:2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile
6LY
6LY
Name:(1S)-2-amino-1-(4-bromophenyl)ethan-1-ol
Formula:C8 H10 Br N O
SMILES:c1cc(ccc1Br)C(CN)O
InChi:InChI=1S/C8H10BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1
Definition date:2016-05-03
Last modified:2017-03-24
Release date:2017-03-29
Identifier:(1S)-2-amino-1-(4-bromophenyl)ethan-1-ol
6LZ
6LZ
Name:2-amino-1-(4-fluorophenyl)ethan-1-one
Formula:C8 H8 F N O
SMILES:c1c(F)ccc(c1)C(=O)CN
InChi:InChI=1S/C8H8FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5,10H2
Definition date:2016-05-03
Last modified:2017-03-24
Release date:2017-03-29
Identifier:2-amino-1-(4-fluorophenyl)ethan-1-one
6PX
6PX
Name:methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]-L-tyrosinate
Formula:C23 H31 N7 O5
SMILES:C(CCCNC(N)=N)(C(Nc1c(N)ccc(c1)C(NC(C(=O)OC)Cc2ccc(cc2)O)=O)=O)N
InChi:InChI=1S/C23H31N7O5/c1-35-22(34)19(11-13-4-7-15(31)8-5-13)30-20(32)14-6-9-16(24)18(12-14)29-21(33)17(25)3-2-10-28-23(26)27/h4-9,12,17,19,31H,2-3,10-11,24-25H2,1H3,(H,29,33)(H,30,32)(H4,26,27,28)/t17-,19-/m0/s1
Definition date:2016-05-19
Last modified:2017-03-24
Release date:2017-03-29
Identifier:methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]-L-tyrosinate
6Q2
6Q2
Name:4-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-naphthyridin-5(6H)-one
Formula:C21 H19 N3 O2
SMILES:c1(cccc(OC)c1)Nc4c2C(=O)NCCc2nc(c3ccccc3)c4
InChi:InChI=1S/C21H19N3O2/c1-26-16-9-5-8-15(12-16)23-19-13-18(14-6-3-2-4-7-14)24-17-10-11-22-21(25)20(17)19/h2-9,12-13H,10-11H2,1H3,(H,22,25)(H,23,24)
Definition date:2016-05-19
Last modified:2017-03-24
Release date:2017-03-29
Identifier:4-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-naphthyridin-5(6H)-one

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數據於2025-03-26公開中

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