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16J

16J
Name:	[4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone
Formula:	C15 H20 Cl N3 O2
SMILES:	O=C(N2CCN(c1ccc(Cl)cc1)CC2)N3CCOCC3
InChi:	InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
Definition date:	2012-10-19
Last modified:	2013-11-08
Release date:	2013-11-13
Identifier:	[4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone

JPP

JPP
Name:	Piperacillin (Open Form)
Formula:	C23 H29 N5 O7 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
InChi:	InChI=1S/C23H29N5O7S/c1-4-27-10-11-28(20(32)19(27)31)22(35)25-15(13-8-6-5-7-9-13)17(30)24-14(12-29)18-26-16(21(33)34)23(2,3)36-18/h5-9,12,14-16,18,26H,4,10-11H2,1-3H3,(H,24,30)(H,25,35)(H,33,34)/t14-,15-,16+,18-/m1/s1
Definition date:	2013-07-18
Last modified:	2013-11-01
Release date:	2013-11-06
Identifier:	(2R,4S)-2-[(1R)-1-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

MHD

MHD
Name:	1-methyl-1H-indol-3-ol
Formula:	C9 H9 N O
SMILES:	Oc2c1ccccc1n(c2)C
InChi:	InChI=1S/C9H9NO/c1-10-6-9(11)7-4-2-3-5-8(7)10/h2-6,11H,1H3
Definition date:	2013-09-04
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	1-methyl-1H-indol-3-ol

F46

F46
Name:	N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
Formula:	C33 H30 F N3 O5
SMILES:	Fc2ccc(cc2NC(=O)c1ccccc1)Nc5ccc6C(=O)c4cc(OCCN3CCOCC3)ccc4COc6c5
InChi:	InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39)
Definition date:	2011-12-15
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide

25F

25F
Name:	2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one
Formula:	C14 H9 Br N2 O
SMILES:	Brc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:	InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
Definition date:	2013-06-20
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	2-(4-bromophenyl)quinazolin-4(3H)-one

29F

29F
Name:	2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one
Formula:	C18 H18 N2 O
SMILES:	O=C2c3ccccc3N=C(c1ccc(cc1)C(C)(C)C)N2
InChi:	InChI=1S/C18H18N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11H,1-3H3,(H,19,20,21)
Definition date:	2013-06-20
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	2-(4-tert-butylphenyl)quinazolin-4(3H)-one

RGK

RGK
Name:	2-(4-aminophenyl)-3,4-dihydroquinazolin-4-one
Formula:	C14 H11 N3 O
SMILES:	O=C2c3ccccc3N=C(c1ccc(N)cc1)N2
InChi:	InChI=1S/C14H11N3O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)
Definition date:	2013-06-20
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	2-(4-aminophenyl)quinazolin-4(3H)-one

2F5

2F5
Name:	1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone
Formula:	C22 H19 N5 O3
SMILES:	O=C(c2nc1ccccc1n2)c5ccc(Oc4nccnc4N3CCOCC3)cc5
InChi:	InChI=1S/C22H19N5O3/c28-19(20-25-17-3-1-2-4-18(17)26-20)15-5-7-16(8-6-15)30-22-21(23-9-10-24-22)27-11-13-29-14-12-27/h1-10H,11-14H2,(H,25,26)
Definition date:	2013-10-07
Last modified:	2013-10-18
Release date:	2013-10-23
Identifier:	1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone

Q4I

Q4I
Name:	8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
Formula:	C68 H64 N12 O16 S
SMILES:	O=S(=O)(N)c1ccc(cc1)C(=O)NCc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cccc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O)O)cc(nc89)C(=O)O)ccc%10
InChi:	InChI=1S/C68H64N12O16S/c1-37(2)35-95-56-32-52(75-62-44(56)16-9-20-49(62)80-68(90)71-26-3-4-27-93-40-12-5-11-38(29-40)34-72-63(84)39-21-23-41(24-22-39)97(70,91)92)66(87)77-46-17-6-13-42-54(81)30-50(73-59(42)46)64(85)78-47-18-7-14-43-55(94-28-10-25-69)31-51(74-60(43)47)65(86)79-48-19-8-15-45-57(96-36-58(82)83)33-53(67(88)89)76-61(45)48/h5-9,11-24,29-33,37H,3-4,10,25-28,34-36,69H2,1-2H3,(H,72,84)(H,73,81)(H,77,87)(H,78,85)(H,79,86)(H,82,83)(H,88,89)(H2,70,91,92)(H2,71,80,90)
Definition date:	2013-10-11
Last modified:	2013-10-18
Release date:	2013-10-23
Identifier:	8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid

28G

28G
Name:	1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
Formula:	C21 H24 N6 O3 S
SMILES:	O=C(NCC=C)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4
InChi:	InChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)
Definition date:	2013-09-10
Last modified:	2013-10-11
Release date:	2013-10-16
Identifier:	1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea

1B7

1B7
Name:	N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
Formula:	C21 H25 Cl N2 O2 S
SMILES:	O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(csc3)CCC
InChi:	InChI=1S/C21H25ClN2O2S/c1-4-5-13-11-27-12-15(13)9-18(20(25)26)23-19-17-7-6-16(22)8-14(17)10-21(2,3)24-19/h6-8,11-12,18H,4-5,9-10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1
Definition date:	2012-11-21
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine

CX5

CX5
Name:	piperidin-1-yl(quinoxalin-6-yl)methanone
Formula:	C14 H15 N3 O
SMILES:	O=C(c2cc1nccnc1cc2)N3CCCCC3
InChi:	InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
Definition date:	2013-02-01
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	piperidin-1-yl(quinoxalin-6-yl)methanone

1QZ

1QZ
Name:	6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:	C26 H25 N5 O
SMILES:	n4c(c(C#CC(c3cc(c2c1ccncc1ccc2)cc(OC)c3)C)c(nc4N)N)CC
InChi:	InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)/t16-/m1/s1
Definition date:	2013-05-02
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

1R0

1R0
Name:	6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:	C25 H23 N5 O
SMILES:	n4c(c(C#CCc3cc(c2c1ccncc1ccc2)cc(OC)c3)c(nc4N)N)CC
InChi:	InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30)
Definition date:	2013-05-02
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

KFQ

KFQ
Name:	1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
Formula:	C9 H6 N4 O S
SMILES:	O=C3Nc1c(cccc1)n2c3nnc2S
InChi:	InChI=1S/C9H6N4OS/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15)
Definition date:	2013-05-03
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one

MQR

MQR
Name:	[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
Formula:	C15 H17 N3 O
SMILES:	O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
InChi:	InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m1/s1
Definition date:	2013-02-01
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone

MQS

MQS
Name:	[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
Formula:	C15 H17 N3 O
SMILES:	O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
InChi:	InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m0/s1
Definition date:	2013-02-01
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone

AI8

AI8
Name:	Ceftaroline, bound form
Formula:	C22 H23 N8 O5 S4
SMILES:	[O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=NOCC)/c4nc(sn4)N
InChi:	InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1
Definition date:	2012-12-13
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	(2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-2-oxoethyl]-5-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylate

21E

21E
Name:	5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
Formula:	C17 H19 N5 O
SMILES:	O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N
InChi:	InChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23)
Definition date:	2013-08-15
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide

25V

25V
Name:	N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
Formula:	C18 H16 N2 O2
SMILES:	O=C(Nc3cccc(c2c1c(cccc1)[n+]([O-])c(c2)C)c3)C
InChi:	InChI=1S/C18H16N2O2/c1-12-10-17(16-8-3-4-9-18(16)20(12)22)14-6-5-7-15(11-14)19-13(2)21/h3-11H,1-2H3,(H,19,21)
Definition date:	2013-08-29
Last modified:	2013-09-20
Release date:	2013-09-25
Identifier:	N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide

X16

X16
Name:	N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
Formula:	C19 H21 N5 O4 S
SMILES:	O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(nc1N)C)c2)c3)C(N)C(O)C
InChi:	InChI=1S/C19H21N5O4S/c1-10(25)17(20)19(26)24-29(27,28)14-5-3-4-12(8-14)13-6-7-15-16(9-13)22-11(2)23-18(15)21/h3-10,17,25H,20H2,1-2H3,(H,24,26)(H2,21,22,23)/t10-,17+/m1/s1
Definition date:	2012-11-19
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide

ST7

ST7
Name:	N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
Formula:	C37 H41 N11 O4
SMILES:	O=C(NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3nncc3CON=Cc4c5ccccc5ncc4
InChi:	InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1
Definition date:	2013-06-25
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide

U98

U98
Name:	2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide
Formula:	C12 H10 F3 N3 O2 S
SMILES:	FC(F)(F)c1cc(ccc1)Nc2ncccc2S(=O)(=O)N
InChi:	InChI=1S/C12H10F3N3O2S/c13-12(14,15)8-3-1-4-9(7-8)18-11-10(21(16,19)20)5-2-6-17-11/h1-7H,(H,17,18)(H2,16,19,20)
Definition date:	2013-05-20
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-sulfonamide

1B3

1B3
Name:	N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
Formula:	C18 H18 Cl N5 O4 S
SMILES:	O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(Cl)nc1N)c2)c3)C(N)C(O)C
InChi:	InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1
Definition date:	2012-11-20
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide

9KQ

9KQ
Name:	2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
Formula:	C16 H11 N5
SMILES:	n1c(nc(c2ccccc12)n3cnnc3)c4ccccc4
InChi:	InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-19-14-9-5-4-8-13(14)16(20-15)21-10-17-18-11-21/h1-11H
Definition date:	2013-05-20
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	2-phenyl-4-(4H-1,2,4-triazol-4-yl)quinazoline

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