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HBW
HBW
Name:(2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide
Formula:C26 H22 Cl2 F3 N5 O4 S
SMILES:CNC(=O)[CH]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl
InChi:InChI=1S/C26H22Cl2F3N5O4S/c1-32-25(37)18-5-3-10-36(18)41(38,39)21-8-7-17(27)16(23(21)28)13-40-20-6-2-4-15-19(35-11-9-33-14-35)12-22(26(29,30)31)34-24(15)20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,32,37)/t18-/m0/s1
Definition date:2018-12-03
Last modified:2019-05-24
Release date:2019-05-29
Identifier:(2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide
JUJ
JUJ
Name:1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
Formula:C18 H16 Cl2 N4 O2
SMILES:C4N(C(CO)=O)Cc1c(nc3c1c(c2cnc(N)cc2)cc(c3Cl)Cl)C4
InChi:InChI=1S/C18H16Cl2N4O2/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-24(15(26)8-25)4-3-13(11)23-18(16)17(12)20/h1-2,5-6,23,25H,3-4,7-8H2,(H2,21,22)
Definition date:2018-09-24
Last modified:2019-05-24
Release date:2019-05-29
Identifier:1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
JUM
JUM
Name:1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
Formula:C16 H14 Cl2 N4 O2
SMILES:C1c2c(CCN1C(CO)=O)nc3c2c(cc(c3Cl)Cl)c4cnnc4
InChi:InChI=1S/C16H14Cl2N4O2/c17-11-3-9(8-4-19-20-5-8)14-10-6-22(13(24)7-23)2-1-12(10)21-16(14)15(11)18/h3-5,21,23H,1-2,6-7H2,(H,19,20)
Definition date:2018-09-25
Last modified:2019-05-24
Release date:2019-05-29
Identifier:1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
LLS
LLS
Name:(3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one
Formula:C19 H12 Cl2 N4 O3
SMILES:Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
InChi:InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,26H,1H3,(H,22,23)/t16-/m0/s1
Definition date:2019-03-01
Last modified:2019-05-24
Release date:2019-05-29
Identifier:(3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one
LND
LND
Name:4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium
Formula:C13 H16 N5 O2
SMILES:c1[n+](ccc(c1)C(N)=O)CCCn2c(ncc2)C=NO
InChi:InChI=1S/C13H15N5O2/c14-13(19)11-2-7-17(8-3-11)5-1-6-18-9-4-15-12(18)10-16-20/h2-4,7-10H,1,5-6H2,(H2-,14,15,19,20)/p+1
Definition date:2019-03-05
Last modified:2019-05-24
Release date:2019-05-29
Identifier:4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium
L8D
L8D
Name:(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
Formula:C23 H24 N6 O3
SMILES:c1c2c(cc(OC)n1)CCC(C(N2C)=O)NC(=O)c3nc5n(n3)C(c4ccccc4)CC5
InChi:InChI=1S/C23H24N6O3/c1-28-18-13-24-20(32-2)12-15(18)8-9-16(23(28)31)25-22(30)21-26-19-11-10-17(29(19)27-21)14-6-4-3-5-7-14/h3-7,12-13,16-17H,8-11H2,1-2H3,(H,25,30)/t16-,17-/m0/s1
Definition date:2019-02-12
Last modified:2019-05-24
Release date:2019-05-29
Identifier:(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
LBA
LBA
Name:2-(4-{3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1H-benzimidazole-5-carboxylic acid
Formula:C31 H24 N4 O7
SMILES:c4(OCC(COc1ccc(cc1)c2nc3c(n2)cc(cc3)C(O)=O)O)ccc(cc4)c5nc6c(n5)ccc(c6)C(O)=O
InChi:InChI=1S/C31H24N4O7/c36-21(15-41-22-7-1-17(2-8-22)28-32-24-11-5-19(30(37)38)13-26(24)34-28)16-42-23-9-3-18(4-10-23)29-33-25-12-6-20(31(39)40)14-27(25)35-29/h1-14,21,36H,15-16H2,(H,32,34)(H,33,35)(H,37,38)(H,39,40)
Definition date:2019-02-15
Last modified:2019-05-24
Release date:2019-05-29
Identifier:2-(4-{3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1H-benzimidazole-5-carboxylic acid
9G3
9G3
Name:7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one
Formula:C16 H17 Cl F N3 O2
SMILES:c1(F)c(Cl)cc2c(c1)C(=O)N(C=N2)CC(=O)CC3NCCCC3
InChi:InChI=1S/C16H17ClFN3O2/c17-13-7-15-12(6-14(13)18)16(23)21(9-20-15)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1
Definition date:2018-04-13
Last modified:2019-05-24
Release date:2019-05-29
Identifier:7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one
MKV
MKV
Name:2,3,4-tribromo-1H-pyrrole
Formula:C4 H2 Br3 N
SMILES:c1(c(Br)c(Br)cn1)Br
InChi:InChI=1S/C4H2Br3N/c5-2-1-8-4(7)3(2)6/h1,8H
Definition date:2019-04-08
Last modified:2019-05-24
Release date:2019-05-29
Identifier:2,3,4-tribromo-1H-pyrrole
8S3
8S3
Name:2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid
Formula:C18 H14 Cl2 N2 O3
SMILES:Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2
InChi:InChI=1S/C18H14Cl2N2O3/c1-9-16(10(2)25-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(23)24/h3-8,21H,1-2H3,(H,23,24)
Definition date:2017-09-07
Last modified:2019-05-24
Release date:2019-05-29
Identifier:2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid
D49
D49
Name:2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid
Formula:C32 H26 N4 O7
SMILES:O[CH](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(O)=O
InChi:InChI=1S/C32H26N4O7/c37-22(17-43-24-9-3-19(4-10-24)30-34-26-12-6-21(32(40)41)16-28(26)36-30)13-14-42-23-7-1-18(2-8-23)29-33-25-11-5-20(31(38)39)15-27(25)35-29/h1-12,15-16,22,37H,13-14,17H2,(H,33,35)(H,34,36)(H,38,39)(H,40,41)/t22-/m1/s1
Definition date:2019-02-15
Last modified:2019-05-24
Release date:2019-05-29
Identifier:2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid
F2E
F2E
Name:1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea
Formula:C24 H32 Br N5 O4
SMILES:C[CH](OCCCO)[CH](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br
InChi:InChI=1S/C24H32BrN5O4/c1-17(34-15-5-14-31)22(28-24(33)27-16-18-8-10-19(26)11-9-18)23(32)30-13-4-12-29(30)21-7-3-2-6-20(21)25/h2-3,6-11,17,22,31H,4-5,12-16,26H2,1H3,(H2,27,28,33)/t17-,22+/m1/s1
Definition date:2018-05-17
Last modified:2019-05-24
Release date:2019-05-29
Identifier:1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea
F2H
F2H
Name:4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate
Formula:C35 H22 N4 O15 S4
SMILES:[O-][S](=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4ccc(c5cccc(c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)c6c1cccc6[S]([O-])(=O)=O
InChi:InChI=1S/C35H26N4O15S4/c40-33(38-25-13-15-27(55(43,44)45)23-9-3-11-29(31(23)25)57(49,50)51)19-5-1-7-21(17-19)36-35(42)37-22-8-2-6-20(18-22)34(41)39-26-14-16-28(56(46,47)48)24-10-4-12-30(32(24)26)58(52,53)54/h1-18H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4
Definition date:2018-05-18
Last modified:2019-05-24
Release date:2019-05-29
Identifier:4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate
7MT
7MT
Name:Tb-Xo4
Formula:C20 H23 N5 O4 Tb
SMILES:O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
InChi:InChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29
Definition date:2016-11-21
Last modified:2019-05-23
Release date:2017-09-20
68G
68G
Name:13'2-hydroxyl-Chlorophyll a
Formula:C55 H72 Mg N4 O6
SMILES:C(C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)CCC2=C(C)C1=CC9=N8[Mg]56N1C2=C3C(C(=O)OC)(O)C(=O)C4=C(C)C(N5=C34)=Cc7n6c(c(c7CC)C)C=C8C(=C9C)CC
InChi:InChI=1S/C55H73N4O6.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42
Definition date:2016-02-17
Last modified:2019-05-22
Release date:2016-05-04
Identifier:[methyl 9,14-diethyl-21-hydroxy-4,8,13,18-tetramethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
Z3A
Z3A
Name:4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
Formula:C18 H20 N4 O3
SMILES:O=C(c1cnn2c(c1NC(CO)C(O)C)cc(c2)c3ccccc3)N
InChi:InChI=1S/C18H20N4O3/c1-11(24)15(10-23)21-17-14(18(19)25)8-20-22-9-13(7-16(17)22)12-5-3-2-4-6-12/h2-9,11,15,21,23-24H,10H2,1H3,(H2,19,25)/t11-,15-/m1/s1
Definition date:2019-02-12
Last modified:2019-05-17
Release date:2019-05-22
Identifier:4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
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
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

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數據於2025-07-09公開中

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