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FY4
FY4
Name:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate
Formula:C21 H13 Br2 Cl N2 O5
SMILES:c1(c(Br)cc(cc1CNC(c2ccccc2[N+](=O)[O-])=O)Br)OC(c3ccc(Cl)cc3)=O
InChi:InChI=1S/C21H13Br2ClN2O5/c22-14-9-13(11-25-20(27)16-3-1-2-4-18(16)26(29)30)19(17(23)10-14)31-21(28)12-5-7-15(24)8-6-12/h1-10H,11H2,(H,25,27)
Definition date:2018-04-23
Last modified:2018-08-03
Release date:2018-08-08
Identifier:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate
FY7
FY7
Name:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate
Formula:C22 H13 Br2 N3 O5
SMILES:c1cc(c(cc1)C#N)C(=O)Oc2c(cc(cc2CNC(c3c(cccc3)[N+](=O)[O-])=O)Br)Br
InChi:InChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28)
Definition date:2018-04-23
Last modified:2018-08-03
Release date:2018-08-08
Identifier:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate
FYD
FYD
Name:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-methoxybenzoate
Formula:C22 H16 Br2 N2 O6
SMILES:C(c1ccccc1OC)(Oc3c(CNC(=O)c2ccccc2[N+]([O-])=O)cc(cc3Br)Br)=O
InChi:InChI=1S/C22H16Br2N2O6/c1-31-19-9-5-3-7-16(19)22(28)32-20-13(10-14(23)11-17(20)24)12-25-21(27)15-6-2-4-8-18(15)26(29)30/h2-11H,12H2,1H3,(H,25,27)
Definition date:2018-04-23
Last modified:2018-08-03
Release date:2018-08-08
Identifier:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-methoxybenzoate
8KX
8KX
Name:3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
Formula:C21 H12 F3 N O6 S
SMILES:Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F
InChi:InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H
Definition date:2017-07-27
Last modified:2018-08-03
Release date:2018-08-08
Identifier:3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
8L3
8L3
Name:3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine
Formula:C18 H20 Cl2 N2 O
SMILES:Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl
InChi:InChI=1S/C18H20Cl2N2O/c19-16-4-3-14(10-17(16)20)11-18(5-8-21-9-6-18)13-23-15-2-1-7-22-12-15/h1-4,7,10,12,21H,5-6,8-9,11,13H2
Definition date:2017-07-27
Last modified:2018-08-03
Release date:2018-08-08
Identifier:3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine
8LF
8LF
Name:~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide
Formula:C21 H15 N O6 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
InChi:InChI=1S/C21H15NO6S/c1-11-6-8-12(9-7-11)29(27,28)22-16-10-15-17(21(26)20(16)25)19(24)14-5-3-2-4-13(14)18(15)23/h2-10,22,25-26H,1H3
Definition date:2017-07-31
Last modified:2018-08-03
Release date:2018-08-08
Identifier:~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide
8N3
8N3
Name:(2R)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-N-oxidanyl-pentanamide
Formula:C15 H23 N3 O3
SMILES:CC(C)C[CH](NC(=O)NCc1cccc(C)c1)C(=O)NO
InChi:InChI=1S/C15H23N3O3/c1-10(2)7-13(14(19)18-21)17-15(20)16-9-12-6-4-5-11(3)8-12/h4-6,8,10,13,21H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1
Definition date:2017-08-07
Last modified:2018-08-03
Release date:2018-08-08
Identifier:(2~{R})-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-~{N}-oxidanyl-pentanamide
8QO
8QO
Name:5-methoxy-2-[(5R)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]phenol
Formula:C11 H14 N2 O2
SMILES:COc1ccc(c(O)c1)C2=NC[CH](C)N2
InChi:InChI=1S/C11H14N2O2/c1-7-6-12-11(13-7)9-4-3-8(15-2)5-10(9)14/h3-5,7,14H,6H2,1-2H3,(H,12,13)/t7-/m1/s1
Definition date:2017-08-25
Last modified:2018-08-03
Release date:2018-08-08
Identifier:5-methoxy-2-[(5~{R})-5-methyl-4,5-dihydro-1~{H}-imidazol-2-yl]phenol
EZK
EZK
Name:[4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium
Formula:C19 H22 Cl N7 O
SMILES:Clc1cc(NC(=O)c2ccc(cc2)[NH+]=C3NCCN3)ccc1[NH+]=C4NCCN4
InChi:InChI=1S/C19H20ClN7O/c20-15-11-14(5-6-16(15)27-19-23-9-10-24-19)25-17(28)12-1-3-13(4-2-12)26-18-21-7-8-22-18/h1-6,11H,7-10H2,(H,25,28)(H2,21,22,26)(H2,23,24,27)/p+2
Definition date:2018-05-10
Last modified:2018-08-03
Release date:2018-08-08
Identifier:[4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium
F7B
F7B
Name:6-chloranyl-2,3-dihydrothiochromen-4-one
Formula:C9 H7 Cl O S
SMILES:Clc1ccc2SCCC(=O)c2c1
InChi:InChI=1S/C9H7ClOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
Definition date:2018-06-06
Last modified:2018-08-03
Release date:2018-08-08
Identifier:6-chloranyl-2,3-dihydrothiochromen-4-one
EKJ
EKJ
Name:4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
Formula:C23 H25 N3 O2 S
SMILES:c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4
InChi:InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1
Definition date:2018-01-18
Last modified:2018-08-03
Release date:2018-08-08
Identifier:4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
EKM
EKM
Name:1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
Formula:C21 H20 N2 S
SMILES:C[n+]4ccc([C@H]=[C@H]Cc2sc1ccccc1[n+]2C)c3c4cccc3
InChi:InChI=1S/C21H20N2S/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-12,14-15H,13H2,1-2H3/q+2/b8-7+
Definition date:2018-01-18
Last modified:2018-08-03
Release date:2018-08-08
Identifier:1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
EOK
EOK
Name:(~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide
Formula:C13 H15 N3 O2 S
SMILES:CC(=O)N=C1NN(C(C)=O)[C](C)(S1)c2ccccc2
InChi:InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)/t13-/m0/s1
Definition date:2018-04-04
Last modified:2018-08-03
Release date:2018-08-08
Identifier:(~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide
EVV
EVV
Name:N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid
Formula:C30 H40 N4 O11
SMILES:C(C(CC)N(O)C=O)(CCCCC)C(NCNC(=O)c1ccc(o1)c2ccc(C(=O)NC(C(O)=O)CC(=O)O)c(c2)OCC)=O
InChi:InChI=1S/C30H40N4O11/c1-4-7-8-9-19(22(5-2)34(43)17-35)27(38)31-16-32-29(40)24-13-12-23(45-24)18-10-11-20(25(14-18)44-6-3)28(39)33-21(30(41)42)15-26(36)37/h10-14,17,19,21-22,43H,4-9,15-16H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,36,37)(H,41,42)/t19-,21+,22-/m1/s1
Definition date:2018-02-05
Last modified:2018-08-03
Release date:2018-08-08
Identifier:N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid
FEW
FEW
Name:3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide
Formula:C31 H31 F3 N6 O
SMILES:CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F
InChi:InChI=1S/C31H31F3N6O/c1-21(2)28-7-5-24(16-23(28)4-6-27-18-36-29-19-35-8-9-40(27)29)30(41)37-26-15-22(14-25(17-26)31(32,33)34)20-39-12-10-38(3)11-13-39/h5,7-9,14-19,21H,10-13,20H2,1-3H3,(H,37,41)
Definition date:2018-06-25
Last modified:2018-08-03
Release date:2018-08-08
Identifier:3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide
FH1
FH1
Name:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-L-prolinamide
Formula:C37 H50 N6 O9 S
SMILES:C3(CC(Oc2c(nc1ccc(cc1n2)OC)C)CN3C(=O)C(C(C)(C)C)NC(OC4CCCC4)=O)C(NC5(C(/C=C)C5)C(=O)NS(C6(CC6)C)(=O)=O)=O
InChi:InChI=1S/C37H50N6O9S/c1-8-22-19-37(22,33(46)42-53(48,49)36(6)15-16-36)41-30(44)28-18-25(51-31-21(2)38-26-14-13-24(50-7)17-27(26)39-31)20-43(28)32(45)29(35(3,4)5)40-34(47)52-23-11-9-10-12-23/h8,13-14,17,22-23,25,28-29H,1,9-12,15-16,18-20H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t22-,25-,28+,29-,37-/m1/s1
Definition date:2018-03-30
Last modified:2018-08-03
Release date:2018-08-08
Identifier:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-L-prolinamide
FH4
FH4
Name:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxalin-2-yl]oxy}-L-prolinamide
Formula:C39 H54 N6 O9 S
SMILES:C5(C(NC1(C(/C=C)C1)C(=O)NS(C2(CC2)C)(=O)=O)=O)CC(Oc4c(nc3ccc(cc3n4)OC)C(C)C)CN5C(=O)C(C(C)(C)C)NC(OC6CCCC6)=O
InChi:InChI=1S/C39H54N6O9S/c1-9-23-20-39(23,35(48)44-55(50,51)38(7)16-17-38)43-32(46)29-19-26(53-33-30(22(2)3)40-27-15-14-25(52-8)18-28(27)41-33)21-45(29)34(47)31(37(4,5)6)42-36(49)54-24-12-10-11-13-24/h9,14-15,18,22-24,26,29,31H,1,10-13,16-17,19-21H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t23-,26-,29+,31-,39-/m1/s1
Definition date:2018-03-30
Last modified:2018-08-03
Release date:2018-08-08
Identifier:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxalin-2-yl]oxy}-L-prolinamide
FHD
FHD
Name:3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide
Formula:C36 H49 Cl N6 O9 S
SMILES:C1(CC(CN1C(C(C(C)(C)C)NC(=O)OCCCCC)=O)Oc3c(nc2ccc(cc2n3)OC)Cl)C(NC4(C(/C=C)C4)C(NS(C5(CC5)C)(=O)=O)=O)=O
InChi:InChI=1S/C36H49ClN6O9S/c1-8-10-11-16-51-33(47)40-27(34(3,4)5)31(45)43-20-23(52-30-28(37)38-24-13-12-22(50-7)17-25(24)39-30)18-26(43)29(44)41-36(19-21(36)9-2)32(46)42-53(48,49)35(6)14-15-35/h9,12-13,17,21,23,26-27H,2,8,10-11,14-16,18-20H2,1,3-7H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,26+,27-,36-/m1/s1
Definition date:2018-03-30
Last modified:2018-08-03
Release date:2018-08-08
Identifier:3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide
FLK
FLK
Name:3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide
Formula:C6 H12 Cl N4 O
SMILES:ClCCC(=O)NNC1=[NH+]CCN1
InChi:InChI=1S/C6H11ClN4O/c7-2-1-5(12)10-11-6-8-3-4-9-6/h1-4H2,(H,10,12)(H2,8,9,11)/p+1
Definition date:2018-07-19
Last modified:2018-08-03
Release date:2018-08-08
Identifier:3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide
HTV
HTV
Name:1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
Formula:C25 H24 Cl N O9
SMILES:c4c(ccc(c1cc2c(cc1Cl)ncc2C(=O)OC3C(C(O)C(C(O3)C(O)=O)O)O)c4)C5(CCC5)O
InChi:InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
Definition date:2018-07-19
Last modified:2018-08-03
Release date:2018-08-08
Identifier:1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
HU7
HU7
Name:1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
Formula:C23 H24 Cl N3 O9
SMILES:n2c4cc(c(c1c(nc(cc1)N(C)C)OC)cc4c(c2)C(=O)OC3C(C(O)C(C(O3)C(=O)O)O)O)Cl
InChi:InChI=1S/C23H24ClN3O9/c1-27(2)15-5-4-9(20(26-15)34-3)10-6-11-12(8-25-14(11)7-13(10)24)22(33)36-23-18(30)16(28)17(29)19(35-23)21(31)32/h4-8,16-19,23,25,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,19-,23-/m0/s1
Definition date:2018-07-19
Last modified:2018-08-03
Release date:2018-08-08
Identifier:1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
HUG
HUG
Name:1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid
Formula:C26 H25 F2 N O9
SMILES:c4c(ccc(c3c(cc1c(c(cn1)C(=O)OC2C(C(O)C(C(O2)C(=O)O)O)O)c3F)F)c4)C5OCCCC5
InChi:InChI=1S/C26H25F2NO9/c27-14-9-15-18(19(28)17(14)12-6-4-11(5-7-12)16-3-1-2-8-36-16)13(10-29-15)25(35)38-26-22(32)20(30)21(31)23(37-26)24(33)34/h4-7,9-10,16,20-23,26,29-32H,1-3,8H2,(H,33,34)/t16-,20-,21-,22+,23-,26-/m0/s1
Definition date:2018-07-19
Last modified:2018-08-03
Release date:2018-08-08
Identifier:1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid
HVM
HVM
Name:(2E)-N-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
Formula:C24 H30 N4 O2
SMILES:C(CNC([C@H]=[C@H]c1cnccc1)=O)CCC2CCN(CC2)C(c3cccc(c3)N)=O
InChi:InChI=1S/C24H30N4O2/c25-22-8-3-7-21(17-22)24(30)28-15-11-19(12-16-28)5-1-2-14-27-23(29)10-9-20-6-4-13-26-18-20/h3-4,6-10,13,17-19H,1-2,5,11-12,14-16,25H2,(H,27,29)/b10-9+
Definition date:2018-07-25
Last modified:2018-08-03
Release date:2018-08-08
Identifier:(2E)-N-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
9KS
9KS
Name:N-(2-hydroxyphenyl)acetamide
Formula:C8 H9 N O2
SMILES:N(C(C)=O)c1ccccc1O
InChi:InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)
Definition date:2017-05-19
Last modified:2018-08-03
Release date:2018-08-08
Identifier:N-(2-hydroxyphenyl)acetamide
9VH
9VH
Name:[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid
Formula:C6 H13 N O5 S
SMILES:O[CH]1CNC[CH](C[S](O)(=O)=O)[CH]1O
InChi:InChI=1S/C6H13NO5S/c8-5-2-7-1-4(6(5)9)3-13(10,11)12/h4-9H,1-3H2,(H,10,11,12)/t4-,5-,6-/m1/s1
Definition date:2017-07-18
Last modified:2018-08-03
Release date:2018-08-08
Identifier:[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid

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数据于2024-10-30公开中

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