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398

398
Name:	N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide
Formula:	C40 H41 Cl I N5 O5 S
SMILES:	Ic2cc1cc(ccc1cc2)S(=O)(=O)NC(=O)c3cc(c(cc3)n4nc(c(Cl)c4C)C(=O)N(CCCC)CCCC)C(=O)N6Cc5ccccc5CC6
InChi:	InChI=1S/C40H41ClIN5O5S/c1-4-6-19-45(20-7-5-2)40(50)37-36(41)26(3)47(43-37)35-17-14-29(24-34(35)39(49)46-21-18-27-10-8-9-11-30(27)25-46)38(48)44-53(51,52)33-16-13-28-12-15-32(42)22-31(28)23-33/h8-17,22-24H,4-7,18-21,25H2,1-3H3,(H,44,48)
Definition date:	2012-04-12
Last modified:	2014-09-05
Identifier:	N,N-dibutyl-4-chloro-1-[2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-4-{[(7-iodonaphthalen-2-yl)sulfonyl]carbamoyl}phenyl]-5-methyl-1H-pyrazole-3-carboxamide

1T6

1T6
Name:	5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid
Formula:	C31 H28 N4 O3
SMILES:	O=C(O)c1cc(C(=O)N)ccc1c2cccc(c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C
InChi:	InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)/t27-,31+/m0/s1
Definition date:	2013-11-02
Last modified:	2014-09-05
Release date:	2014-02-12
Identifier:	3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoylbiphenyl-2-carboxylic acid

G18

G18
Name:	4H-thieno[2,3-c]isoquinolin-5-one
Formula:	C11 H7 N O S
SMILES:	O=C2c3c(c1c(scc1)N2)cccc3
InChi:	InChI=1S/C11H7NOS/c13-10-8-4-2-1-3-7(8)9-5-6-14-11(9)12-10/h1-6H,(H,12,13)
Definition date:	2012-05-29
Last modified:	2014-09-05
Identifier:	thieno[2,3-c]isoquinolin-5(4H)-one

1W8

1W8
Name:	Ceftaroline
Formula:	C22 H21 N8 O5 S4
SMILES:	O=C(O)C=4N5C(=O)C(NC(=O)C(=NOCC)/c1nc(sn1)N)C5SCC=4Sc3nc(c2cc[n+](cc2)C)cs3
InChi:	InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/p+1/b27-13-/t14-,19-/m1/s1
Definition date:	2012-12-13
Last modified:	2014-09-05
Release date:	2013-10-09
Identifier:	4-(2-{[(6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridinium

LKF

LKF
Name:	4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine
Formula:	C18 H24 N6 O2
SMILES:	n2ccn4c(c1cn(nc1)CC(OC)C)c(nc4c2N3CCOCC3)C
InChi:	InChI=1S/C18H24N6O2/c1-13(25-3)11-23-12-15(10-20-23)16-14(2)21-18-17(19-4-5-24(16)18)22-6-8-26-9-7-22/h4-5,10,12-13H,6-9,11H2,1-3H3/t13-/m0/s1
Definition date:	2012-09-28
Last modified:	2014-09-05
Release date:	2013-10-16
Identifier:	3-{1-[(2S)-2-methoxypropyl]-1H-pyrazol-4-yl}-2-methyl-8-(morpholin-4-yl)imidazo[1,2-a]pyrazine

22T

22T
Name:	7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
Formula:	C13 H13 Cl N2 O2
SMILES:	O=C3NC=Cc2cc(OC1CCNC1)c(Cl)cc23
InChi:	InChI=1S/C13H13ClN2O2/c14-11-6-10-8(1-4-16-13(10)17)5-12(11)18-9-2-3-15-7-9/h1,4-6,9,15H,2-3,7H2,(H,16,17)/t9-/m0/s1
Definition date:	2013-02-05
Last modified:	2014-09-05
Release date:	2013-05-22
Identifier:	7-chloro-6-[(3S)-pyrrolidin-3-yloxy]isoquinolin-1(2H)-one

3O4

3O4
Name:	N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide
Formula:	C22 H23 N5 O2
SMILES:	O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C
InChi:	InChI=1S/C22H23N5O2/c1-16(28)24-18-4-2-17(3-5-18)21-10-11-23-22(26-21)25-19-6-8-20(9-7-19)27-12-14-29-15-13-27/h2-11H,12-15H2,1H3,(H,24,28)(H,23,25,26)
Definition date:	2012-09-21
Last modified:	2014-09-05
Release date:	2012-11-16
Identifier:	N-[4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]acetamide

3WC

3WC
Name:	4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE
Formula:	C14 H17 N3
SMILES:	n1c3c(c(cc1N2CCNCC2)C)cccc3
InChi:	InChI=1S/C14H17N3/c1-11-10-14(17-8-6-15-7-9-17)16-13-5-3-2-4-12(11)13/h2-5,10,15H,6-9H2,1H3
Definition date:	2013-03-01
Last modified:	2014-09-05
Release date:	2013-04-03
Identifier:	4-methyl-2-(piperazin-1-yl)quinoline

IGM

IGM
Name:	2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide
Formula:	C26 H24 Cl2 N4 O5 S2
SMILES:	O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc5ccc(O)cc5
InChi:	InChI=1S/C26H24Cl2N4O5S2/c27-21-12-22(28)24(39(35,36)32-7-9-37-10-8-32)11-19(21)25(34)30-26-20(13-29)18-5-6-31(15-23(18)38-26)14-16-1-3-17(33)4-2-16/h1-4,11-12,33H,5-10,14-15H2,(H,30,34)
Definition date:	2013-02-05
Last modified:	2014-09-05
Release date:	2013-07-03
Identifier:	2,4-dichloro-N-[3-cyano-6-(4-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-(morpholin-4-ylsulfonyl)benzamide

L8B

L8B
Name:	(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE
Formula:	C21 H22 N4 O5
SMILES:	O=C(N3C(C(=O)NCc2ccc(c1ocnc1)cc2)CC(O)C3)Cc4onc(c4)C
InChi:	InChI=1S/C21H22N4O5/c1-13-6-17(30-24-13)8-20(27)25-11-16(26)7-18(25)21(28)23-9-14-2-4-15(5-3-14)19-10-22-12-29-19/h2-6,10,12,16,18,26H,7-9,11H2,1H3,(H,23,28)/t16-,18+/m1/s1
Definition date:	2011-06-15
Last modified:	2014-09-05
Identifier:	(4R)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide

12I

12I
Name:	4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE
Formula:	C13 H16 N4
SMILES:	n2c(N1CCN(C)CC1)c3ccccc3nc2
InChi:	InChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)13-11-4-2-3-5-12(11)14-10-15-13/h2-5,10H,6-9H2,1H3
Definition date:	2011-11-14
Last modified:	2014-09-05
Release date:	2012-10-19
Identifier:	4-(4-methylpiperazin-1-yl)quinazoline

16I

16I
Name:	N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE
Formula:	C19 H13 N3 O2 S
SMILES:	O=C(Nc3ccc(C2=Nc1ccccc1C(=O)N2)cc3)c4sccc4
InChi:	InChI=1S/C19H13N3O2S/c23-18-14-4-1-2-5-15(14)21-17(22-18)12-7-9-13(10-8-12)20-19(24)16-6-3-11-25-16/h1-11H,(H,20,24)(H,21,22,23)
Definition date:	2013-06-24
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide

KGW

KGW
Name:	2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)-N-methylbenzamide
Formula:	C22 H25 N7 O3
SMILES:	O=C(NC)c1ccccc1Nc2ncnc(n2)Nc4c(OC)cc(N3CCOCC3)cc4
InChi:	InChI=1S/C22H25N7O3/c1-23-20(30)16-5-3-4-6-17(16)26-21-24-14-25-22(28-21)27-18-8-7-15(13-19(18)31-2)29-9-11-32-12-10-29/h3-8,13-14H,9-12H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)
Definition date:	2013-06-05
Last modified:	2014-09-05
Release date:	2013-07-24
Identifier:	2-[(4-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-1,3,5-triazin-2-yl)amino]-N-methylbenzamide

MG2

MG2
Name:	(2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide
Formula:	C16 H18 F3 N3 O3 S
SMILES:	O=C(NC1(C=[N@H])CC1)C3NCC(S(=O)(=O)c2ccccc2C(F)(F)F)C3
InChi:	InChI=1S/C16H18F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,9-10,12,20-21H,5-8H2,(H,22,23)/b20-9+/t10-,12+/m1/s1
Definition date:	2013-06-07
Last modified:	2014-09-05
Release date:	2013-11-27
Identifier:	(4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-4-{[2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide

F33

F33
Name:	2-[4-(2-OXO-1,3-OXAZOLIDIN-3-YL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE
Formula:	C17 H13 N3 O3
SMILES:	O=C3c4ccccc4N=C(c2ccc(N1C(=O)OCC1)cc2)N3
InChi:	InChI=1S/C17H13N3O3/c21-16-13-3-1-2-4-14(13)18-15(19-16)11-5-7-12(8-6-11)20-9-10-23-17(20)22/h1-8H,9-10H2,(H,18,19,21)
Definition date:	2013-06-24
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]quinazolin-4(3H)-one

F35

F35
Name:	3-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]imidazolidine-2,4-dione
Formula:	C18 H14 N4 O3
SMILES:	O=C1c4ccccc4N=C(N1)c2ccc(cc2)CN3C(=O)CNC3=O
InChi:	InChI=1S/C18H14N4O3/c23-15-9-19-18(25)22(15)10-11-5-7-12(8-6-11)16-20-14-4-2-1-3-13(14)17(24)21-16/h1-8H,9-10H2,(H,19,25)(H,20,21,24)
Definition date:	2013-06-24
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	3-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzyl]imidazolidine-2,4-dione

F36

F36
Name:	2-(4-acetylphenyl)-3,4-dihydroquinazolin-4-one
Formula:	C16 H12 N2 O2
SMILES:	O=C(c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)C
InChi:	InChI=1S/C16H12N2O2/c1-10(19)11-6-8-12(9-7-11)15-17-14-5-3-2-4-13(14)16(20)18-15/h2-9H,1H3,(H,17,18,20)
Definition date:	2013-06-20
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	2-(4-acetylphenyl)quinazolin-4(3H)-one

F37

F37
Name:	(5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione
Formula:	C18 H14 N4 O3
SMILES:	O=C1c4ccccc4N=C(N1)c2ccc(cc2)C3(C(=O)NC(=O)N3)C
InChi:	InChI=1S/C18H14N4O3/c1-18(16(24)21-17(25)22-18)11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(23)20-14/h2-9H,1H3,(H,19,20,23)(H2,21,22,24,25)/t18-/m0/s1
Definition date:	2013-06-24
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	(5S)-5-methyl-5-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]imidazolidine-2,4-dione

F38

F38
Name:	[4-(4-oxo-3,4-dihydroquinazolin-2- yl)phenyl]methanesulfonamide
Formula:	C15 H13 N3 O3 S
SMILES:	O=S(=O)(N)Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:	InChI=1S/C15H13N3O3S/c16-22(20,21)9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,9H2,(H2,16,20,21)(H,17,18,19)
Definition date:	2013-06-24
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	1-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]methanesulfonamide

F40

F40
Name:	2-phenyl-3H-quinazolin-4-one
Formula:	C14 H10 N2 O
SMILES:	O=C2c3ccccc3N=C(c1ccccc1)N2
InChi:	InChI=1S/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)
Definition date:	2013-06-20
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	2-phenylquinazolin-4(3H)-one

F9J

F9J
Name:	5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5-METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE
Formula:	C18 H20 F2 N8 O2
SMILES:	Fc1cnc(nc1)C(Oc3nc(nc(N2CCOCC2)c3F)Nc4cc(nn4)C)C
InChi:	InChI=1S/C18H20F2N8O2/c1-10-7-13(27-26-10)23-18-24-16(28-3-5-29-6-4-28)14(20)17(25-18)30-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
Definition date:	2013-02-11
Last modified:	2014-09-05
Release date:	2013-04-17
Identifier:	5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-2-amine

F9K

F9K
Name:	(1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE
Formula:	C42 H51 F2 N7 O9 S
SMILES:	O=C1N(C)CCCC1C(=O)NC5C(=O)N4CC(OC(=O)N3Cc2cccc(F)c2C3)CC4C(=O)NC7(C(=O)NS(=O)(=O)c6cc(F)ccc6NCCCCCCC5)CC7C=C
InChi:	InChI=1S/C42H51F2N7O9S/c1-3-26-21-42(26)40(56)48-61(58,59)35-19-27(43)15-16-32(35)45-17-8-6-4-5-7-14-33(46-36(52)29-12-10-18-49(2)38(29)54)39(55)51-23-28(20-34(51)37(53)47-42)60-41(57)50-22-25-11-9-13-31(44)30(25)24-50/h3,9,11,13,15-16,19,26,28-29,33-34,45H,1,4-8,10,12,14,17-18,20-24H2,2H3,(H,46,52)(H,47,53)(H,48,56)/t26-,28-,29+,33+,34+,42-/m1/s1
Definition date:	2011-11-23
Last modified:	2014-09-05
Identifier:	(1R,2S,2'R,6'S,24a'S)-2-ethenyl-17'-fluoro-6'-({[(3S)-1-methyl-2-oxopiperidin-3-yl]carbonyl}amino)-19',19'-dioxido-5',21',24'-trioxo-1',2',3',5',6',7',8',9',10',11',12',13',14',20',21',23',24',24a'-octadecahydrospiro[cyclopropane-1,22'-pyrrolo[2,1-g][1,2,5,8,18]benzothiatetraazacycloicosin]-2'-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate

H34

H34
Name:	(1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL
Formula:	C23 H26 Cl N5 O
SMILES:	Clc2ccc1c(N)c4c(nc1c2)CC5C=C(CCCCn3nnc(c3)CO)CC4C5
InChi:	InChI=1S/C23H26ClN5O/c24-17-4-5-19-20(11-17)26-21-10-15-7-14(8-16(9-15)22(21)23(19)25)3-1-2-6-29-12-18(13-30)27-28-29/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26)/t15-,16+/m0/s1
Definition date:	2011-09-14
Last modified:	2014-09-05
Identifier:	(1-{4-[(7S,11S)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]butyl}-1H-1,2,3-triazol-4-yl)methanol

HUW

HUW
Name:	HUPRINE W
Formula:	C18 H19 Cl N2 O
SMILES:	Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CCO
InChi:	InChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1
Definition date:	2012-10-06
Last modified:	2014-09-05
Release date:	2013-05-29
Identifier:	2-[(7S,11S)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]ethanol

N7F

N7F
Name:	6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE
Formula:	C29 H27 N7 O
SMILES:	N#Cc2c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)Cc5c6ccccc6ncc5
InChi:	InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1
Definition date:	2011-10-28
Last modified:	2014-09-05
Identifier:	6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile

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數據於2024-07-10公開中

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