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1QV

1QV
Name:	4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide
Formula:	C7 H2 F4 N2 O2 S2
SMILES:	O=S(=O)(c1nc2c(F)c(F)c(F)c(F)c2s1)N
InChi:	InChI=1S/C7H2F4N2O2S2/c8-1-2(9)4(11)6-5(3(1)10)13-7(16-6)17(12,14)15/h(H2,12,14,15)
Definition date:	2013-04-30
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide

1S1

1S1
Name:	2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile
Formula:	C12 H17 N9
SMILES:	N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC
InChi:	InChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20)
Definition date:	2013-05-14
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile

1VP

1VP
Name:	N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine
Formula:	C18 H25 N3 O5
SMILES:	O=C(NCC(=O)NC(C(=O)O)CCCCNC(=O)C)Cc1ccccc1
InChi:	InChI=1S/C18H25N3O5/c1-13(22)19-10-6-5-9-15(18(25)26)21-17(24)12-20-16(23)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t15-/m0/s1
Definition date:	2013-06-21
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine

1VZ

1VZ
Name:	4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine
Formula:	C21 H33 N3
SMILES:	N4(c1ccc(cc1)CCN2CCCC2)CCC(N3CCCC3)CC4
InChi:	InChI=1S/C21H33N3/c1-2-13-22(12-1)16-9-19-5-7-20(8-6-19)24-17-10-21(11-18-24)23-14-3-4-15-23/h5-8,21H,1-4,9-18H2
Definition date:	2013-06-24
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine

1W6

1W6
Name:	ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate
Formula:	C16 H13 N3 O4 S2
SMILES:	O=C(OCC)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3s2
InChi:	InChI=1S/C16H13N3O4S2/c1-2-23-16(22)19-12(20)9-7-8-24-14(9)18-13(21)15-17-10-5-3-4-6-11(10)25-15/h3-8H,2H2,1H3,(H,18,21)(H,19,20,22)
Definition date:	2013-06-28
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate

495

495
Name:	4-chlorophthalazin-1(2H)-one
Formula:	C8 H5 Cl N2 O
SMILES:	O=C2c1c(cccc1)C(Cl)=NN2
InChi:	InChI=1S/C8H5ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12)
Definition date:	2013-02-06
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	4-chlorophthalazin-1(2H)-one

0VH

0VH
Name:	6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide
Formula:	C18 H25 N7 O
SMILES:	O=C(c2nnc(cc2Nc1nc(ccc1)CC)NC3CCCCC3N)N
InChi:	InChI=1S/C18H25N7O/c1-2-11-6-5-9-15(21-11)23-14-10-16(24-25-17(14)18(20)26)22-13-8-4-3-7-12(13)19/h5-6,9-10,12-13H,2-4,7-8,19H2,1H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1
Definition date:	2012-07-12
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide

A0P

A0P
Name:	9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-9H-purin-6-amine
Formula:	C10 H17 N6 O12 P3
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7+,10+/m0/s1
Definition date:	2010-02-03
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid

372

372
Name:	N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide
Formula:	C13 H13 N3 O2
SMILES:	O=C(Nc1cc2c(cc1)N(C(=O)C2CC#N)C)C
InChi:	InChI=1S/C13H13N3O2/c1-8(17)15-9-3-4-12-11(7-9)10(5-6-14)13(18)16(12)2/h3-4,7,10H,5H2,1-2H3,(H,15,17)/t10-/m1/s1
Definition date:	2012-08-31
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide

AJ2

AJ2
Name:	4-methylquinolin-2-ol
Formula:	C10 H9 N O
SMILES:	Oc1nc2ccccc2c(c1)C
InChi:	InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)
Definition date:	2013-01-29
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	4-methylquinolin-2-ol

G17

G17
Name:	N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
Formula:	C26 H21 F3 N4 O
SMILES:	FC(F)(F)c1cccc(c1)C(=O)Nc5cc(c4cc2c(nc(nc2)NC3CC3)cc4)c(cc5)C
InChi:	InChI=1S/C26H21F3N4O/c1-15-5-7-21(31-24(34)17-3-2-4-19(12-17)26(27,28)29)13-22(15)16-6-10-23-18(11-16)14-30-25(33-23)32-20-8-9-20/h2-7,10-14,20H,8-9H2,1H3,(H,31,34)(H,30,32,33)
Definition date:	2012-12-12
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide

1JR

1JR
Name:	(4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
Formula:	C16 H12 N4 O
SMILES:	O=C3NC(c2c(c1ccccc1)nnc23)c4cccnc4
InChi:	InChI=1S/C16H12N4O/c21-16-15-12(13(18-16)11-7-4-8-17-9-11)14(19-20-15)10-5-2-1-3-6-10/h1-9,13H,(H,18,21)(H,19,20)/t13-/m0/s1
Definition date:	2013-02-19
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	(4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

1E9

1E9
Name:	N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
Formula:	C42 H44 Cl N7 O6 S3
SMILES:	Clc1ccc(cc1)c2ccccc2CN7CCN(c3ccc4c(c3)S(=O)(=O)N=C4NS(=O)(=O)c6cc([N+]([O-])=O)c(NC(CCN(C)C)CSc5ccccc5)cc6)CC7
InChi:	InChI=1S/C42H44ClN7O6S3/c1-47(2)21-20-33(29-57-35-9-4-3-5-10-35)44-39-19-17-36(27-40(39)50(51)52)58(53,54)45-42-38-18-16-34(26-41(38)59(55,56)46-42)49-24-22-48(23-25-49)28-31-8-6-7-11-37(31)30-12-14-32(43)15-13-30/h3-19,26-27,33,44H,20-25,28-29H2,1-2H3,(H,45,46)/t33-/m1/s1
Definition date:	2012-12-20
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide

0UF

0UF
Name:	3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid
Formula:	C26 H33 N3 O6 S2
SMILES:	O=S(=O)(O)CCCN1c3ccccc3O/C1=CC=CC=C2C(=O)N(C(=S)N(C2=O)CCCC)CCCC
InChi:	InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)
Definition date:	2012-06-15
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid

KTJ

KTJ
Name:	4-(3-amino-1H-pyrazol-4-yl)phenol
Formula:	C9 H9 N3 O
SMILES:	n2c(N)c(c1ccc(O)cc1)cn2
InChi:	InChI=1S/C9H9N3O/c10-9-8(5-11-12-9)6-1-3-7(13)4-2-6/h1-5,13H,(H3,10,11,12)
Definition date:	2013-05-30
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	4-(3-amino-1H-pyrazol-4-yl)phenol

KTK

KTK
Name:	4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
Formula:	C15 H13 N3 O3
SMILES:	Oc3ccc(c2c(c1ccc(O)cc1)c(nn2)N)c(O)c3
InChi:	InChI=1S/C15H13N3O3/c16-15-13(8-1-3-9(19)4-2-8)14(17-18-15)11-6-5-10(20)7-12(11)21/h1-7,19-21H,(H3,16,17,18)
Definition date:	2013-05-30
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol

1NV

1NV
Name:	3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide
Formula:	C23 H13 F6 N3 O3
SMILES:	FC(F)(F)c4c(C(=O)N)cccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3
InChi:	InChI=1S/C23H13F6N3O3/c24-11-6-16(25)15(17(26)7-11)9-32-10-31-22(34)14-8-12(4-5-18(14)32)35-19-3-1-2-13(21(30)33)20(19)23(27,28)29/h1-8,10H,9H2,(H2,30,33)
Definition date:	2013-04-08
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide

1NW

1NW
Name:	3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide
Formula:	C28 H16 F6 N4 O3
SMILES:	FC(F)(F)c5c(C(=O)Nc1cccnc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4
InChi:	InChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40)
Definition date:	2013-04-08
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide

1NZ

1NZ
Name:	6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
Formula:	C28 H14 F6 N4 O3
SMILES:	Fc1cc(F)cc(F)c1CN6C=NC(=O)c5cc(Oc4cccc(c2nc3ncccc3o2)c4C(F)(F)F)ccc56
InChi:	InChI=1S/C28H14F6N4O3/c29-14-9-19(30)18(20(31)10-14)12-38-13-36-26(39)17-11-15(6-7-21(17)38)40-22-4-1-3-16(24(22)28(32,33)34)27-37-25-23(41-27)5-2-8-35-25/h1-11,13H,12H2
Definition date:	2013-04-08
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one

1O0

1O0
Name:	6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
Formula:	C27 H15 F6 N3 O2
SMILES:	FC(F)(F)c5c(c1ncccc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4
InChi:	InChI=1S/C27H15F6N3O2/c28-15-10-20(29)19(21(30)11-15)13-36-14-35-26(37)18-12-16(7-8-23(18)36)38-24-6-3-4-17(25(24)27(31,32)33)22-5-1-2-9-34-22/h1-12,14H,13H2
Definition date:	2013-04-08
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one

1R6

1R6
Name:	(12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
Formula:	C34 H41 N3 O4
SMILES:	O=C1C=CC3=CN1CCCCc2cccc(c2)CC(NC3=O)C(O)CNC4c6c(OC5(C4)CCC5)ccc(c6)CC
InChi:	InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/t28-,29-,30+/m0/s1
Definition date:	2013-05-03
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	(12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione

1R8

1R8
Name:	(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one
Formula:	C31 H42 N2 O3
SMILES:	O=C2NC(Cc1cccc(c1)CCCCCC2)C(O)CNC3c5c(OC4(C3)CCC4)ccc(c5)CC
InChi:	InChI=1S/C31H42N2O3/c1-2-22-13-14-29-25(18-22)27(20-31(36-29)15-8-16-31)32-21-28(34)26-19-24-11-7-10-23(17-24)9-5-3-4-6-12-30(35)33-26/h7,10-11,13-14,17-18,26-28,32,34H,2-6,8-9,12,15-16,19-21H2,1H3,(H,33,35)/t26-,27-,28+/m0/s1
Definition date:	2013-05-03
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one

MH0

MH0
Name:	Mesoheme
Formula:	C34 H36 Fe N4 O4
SMILES:	O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(=C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N=78)CCC(=O)O)C)C)CC)C)CC)C
InChi:	InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2013-05-03
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphine-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoic acid]iron

1TM

1TM
Name:	4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol
Formula:	C15 H13 N3 O2
SMILES:	Oc3ccc(c2c(c1ccc(O)cc1)c(nn2)N)cc3
InChi:	InChI=1S/C15H13N3O2/c16-15-13(9-1-5-11(19)6-2-9)14(17-18-15)10-3-7-12(20)8-4-10/h1-8,19-20H,(H3,16,17,18)
Definition date:	2013-05-30
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol

1UL

1UL
Name:	1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone
Formula:	C23 H21 N7 O2 S
SMILES:	O=C(N6CCC(n1ncc(c1)c3c2cc(oc2c(nc3)N)c4cccc5nnsc45)CC6)C
InChi:	InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
Definition date:	2013-06-11
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone

<1177 1178 1179 1180 1181 1182 118311841185 1186 1187 1188 1189 1190 1191 1192 >

224931

數據於2024-09-11公開中

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