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TPR

TPR
Name:	TOSYL-D-PROLINE
Formula:	C12 H15 N O4 S
SMILES:	O=C(O)C2N(S(=O)(=O)c1ccc(cc1)C)CCC2
InChi:	InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1
Definition date:	2000-06-13
Last modified:	2011-06-04
Identifier:	1-[(4-methylphenyl)sulfonyl]-D-proline

VS1

VS1
Name:	3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE
Formula:	C31 H37 N3 O5 S
SMILES:	O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3)N4CCOCC4
InChi:	InChI=1S/C31H37N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,27,29H,16-24H2,(H,32,35)(H,33,36)/t27-,29-/m0/s1
Definition date:	2000-06-07
Last modified:	2011-06-04
Identifier:	Nalpha-(morpholin-4-ylcarbonyl)-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide

071

071
Name:	8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
Formula:	C23 H28 N8 O2
SMILES:	O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C)CC4)ccc5OC)C)N
InChi:	InChI=1S/C23H28N8O2/c1-29-8-10-31(11-9-29)15-5-7-18(33-3)17(12-15)26-23-25-13-14-4-6-16-20(22(24)32)28-30(2)21(16)19(14)27-23/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,24,32)(H,25,26,27)
Definition date:	2009-10-22
Last modified:	2011-06-04
Identifier:	8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

TBE

TBE
Name:	TAZOBACTAM INTERMEDIATE
Formula:	C10 H14 N4 O5 S
SMILES:	O=S(=O)C(Cn1nncc1)(C)C(C(=O)O)N/C=CC=O
InChi:	InChI=1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11,20H,7H2,1H3,(H,16,17)/b3-2-/t8-,10-/m0/s1
Definition date:	2004-07-28
Last modified:	2011-06-04
Identifier:	(3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine

TQ3

TQ3
Name:	5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE
Formula:	C14 H12 N4 S
SMILES:	n3c2c(c(Sc1ccccc1)ccc2)c(nc3N)N
InChi:	InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
Definition date:	2001-03-23
Last modified:	2011-06-04
Identifier:	5-(phenylsulfanyl)quinazoline-2,4-diamine

TQ4

TQ4
Name:	5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE
Formula:	C15 H14 N4 S
SMILES:	n3c2c(c(Sc1ccc(cc1)C)ccc2)c(nc3N)N
InChi:	InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
Definition date:	2001-03-23
Last modified:	2011-06-04
Identifier:	5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine

TBI

TBI
Name:	TAZOBACTAM TRANS-ENAMINE INTERMEDIATE
Formula:	C10 H14 N4 O5 S
SMILES:	O=S(=O)C(Cn1nncc1)(C)C(C(=O)O)NC=CC=O
InChi:	InChI=1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11,20H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1
Definition date:	2003-11-20
Last modified:	2011-06-04
Identifier:	(3S)-3-(dioxidosulfanyl)-N-[(1E)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine

PNM

PNM
Name:	OPEN FORM - PENICILLIN G
Formula:	C16 H20 N2 O4 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
InChi:	InChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
Definition date:	2000-10-23
Last modified:	2011-06-04
Identifier:	(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid

TQ5

TQ5
Name:	5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE
Formula:	C18 H20 N4 S
SMILES:	n3c2c(c(Sc1ccc(cc1)C(C)(C)C)ccc2)c(nc3N)N
InChi:	InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
Definition date:	2001-03-23
Last modified:	2011-06-04
Identifier:	5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine

PNN

PNN
Name:	PENICILLIN G
Formula:	C16 H18 N2 O4 S
SMILES:	O=C(O)C2N3C(=O)C(NC(=O)Cc1ccccc1)C3SC2(C)C
InChi:	InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
Definition date:	2000-09-13
Last modified:	2011-06-04
Identifier:	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

TQ6

TQ6
Name:	5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE
Formula:	C18 H19 N5 O S
SMILES:	n1c(N)c4c(nc1N)cccc4Sc3ccc(N2CCOCC2)cc3
InChi:	InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
Definition date:	2001-03-23
Last modified:	2011-06-04
Identifier:	5-[(4-morpholin-4-ylphenyl)sulfanyl]quinazoline-2,4-diamine

TQD

TQD
Name:	(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
Formula:	C19 H29 N5 O3
SMILES:	COc1cc(cc(OC)c1OC)N(C)C[CH]2CCC3=C(C2)C(=N[CH](N)N3)N
InChi:	InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
Definition date:	2004-01-19
Last modified:	2011-06-04
Identifier:	(2R)-6-[[methyl-(3,4,5-trimethoxyphenyl)amino]methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

NZS

NZS
Name:	6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H20 N6 O3 S
SMILES:	O=S4(=O)CCN(c2nc(Nc1cccc(OC)c1)c3cnn(c3n2)C)CC4
InChi:	InChI=1S/C17H20N6O3S/c1-22-16-14(11-18-22)15(19-12-4-3-5-13(10-12)26-2)20-17(21-16)23-6-8-27(24,25)9-7-23/h3-5,10-11H,6-9H2,1-2H3,(H,19,20,21)
Definition date:	2010-07-21
Last modified:	2011-06-04
Identifier:	6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

S30

S30
Name:	2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
Formula:	C25 H21 N7 O2
SMILES:	O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N
InChi:	InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)
Definition date:	2009-11-09
Last modified:	2011-06-04
Identifier:	2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one

X8D

X8D
Name:	5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
Formula:	C11 H9 N3 O
SMILES:	O=C1N2c3c(C(=CC2=NN1)C)cccc3
InChi:	InChI=1S/C11H9N3O/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)
Definition date:	2010-03-08
Last modified:	2011-06-04
Identifier:	5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

PO5

PO5
Name:	(2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
Formula:	C25 H30 N8 O3
SMILES:	n4n3ncc(c1nc(ncc1)Nc2ccc(OCC(O)CN(C)C)cc2)c3ccc4N5CCOCC5
InChi:	InChI=1S/C25H30N8O3/c1-31(2)16-19(34)17-36-20-5-3-18(4-6-20)28-25-26-10-9-22(29-25)21-15-27-33-23(21)7-8-24(30-33)32-11-13-35-14-12-32/h3-10,15,19,34H,11-14,16-17H2,1-2H3,(H,26,28,29)/t19-/m0/s1
Definition date:	2008-09-17
Last modified:	2011-06-04
Identifier:	(2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol

X8E

X8E
Name:	5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
Formula:	C16 H12 N4 O
SMILES:	O=C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4
InChi:	InChI=1S/C16H12N4O/c1-10-8-15-18-19-16(21)20(15)14-9-12(2-3-13(10)14)11-4-6-17-7-5-11/h2-9H,1H3,(H,19,21)
Definition date:	2010-03-09
Last modified:	2011-06-04
Identifier:	5-methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

Q2Y

Q2Y
Name:	4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID
Formula:	C27 H25 N5 O5 S
SMILES:	O=C(NC(C(=O)C)CC(=O)O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
InChi:	InChI=1S/C27H25N5O5S/c1-16(33)23(13-26(35)36)32-25(34)12-19-10-11-20(38-19)14-29-27(37)17-6-8-18(9-7-17)30-24-15-28-21-4-2-3-5-22(21)31-24/h2-11,15,23H,12-14H2,1H3,(H,29,37)(H,30,31)(H,32,34)(H,35,36)/t23-/m0/s1
Definition date:	2004-01-09
Last modified:	2011-06-04
Identifier:	(3S)-4-oxo-3-[({5-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]thiophen-2-yl}acetyl)amino]pentanoic acid

Z77

Z77
Name:	1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea
Formula:	C22 H25 N3 O3 S
SMILES:	COc1cccc(NC(=S)N(CCO)CC2=Cc3cc(C)c(C)cc3NC2=O)c1
InChi:	InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
Definition date:	2010-02-25
Last modified:	2011-06-04
Identifier:	1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea

Z78

Z78
Name:	3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]urea
Formula:	C20 H20 F N3 O3
SMILES:	Cc1ccc2NC(=O)C(=Cc2c1)CN(CCO)C(=O)Nc3ccccc3F
InChi:	InChI=1S/C20H20FN3O3/c1-13-6-7-17-14(10-13)11-15(19(26)22-17)12-24(8-9-25)20(27)23-18-5-3-2-4-16(18)21/h2-7,10-11,25H,8-9,12H2,1H3,(H,22,26)(H,23,27)
Definition date:	2010-02-25
Last modified:	2011-06-04
Identifier:	3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

X8I

X8I
Name:	7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
Formula:	C17 H13 N3 O2
SMILES:	O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)cc4
InChi:	InChI=1S/C17H13N3O2/c1-10-7-16-18-19-17(22)20(16)15-6-5-12(9-14(10)15)11-3-2-4-13(21)8-11/h2-9,21H,1H3,(H,19,22)
Definition date:	2010-03-09
Last modified:	2011-06-04
Identifier:	7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

TQT

TQT
Name:	6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE
Formula:	C17 H33 N5
SMILES:	NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3CC4
InChi:	InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1
Definition date:	2004-01-20
Last modified:	2011-06-04
Identifier:	(2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]decahydroquinazoline-2,4-diamine

SX3

SX3
Name:	4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
Formula:	C14 H19 Br N2 O
SMILES:	O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C
InChi:	InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
Definition date:	2008-03-13
Last modified:	2011-06-04
Identifier:	4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

SX4

SX4
Name:	4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline
Formula:	C18 H18 Br Cl N2 O
SMILES:	O=C(c1cc(Br)ccc1N)N2CCCC2Cc3ccccc3Cl
InChi:	InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1
Definition date:	2008-03-13
Last modified:	2011-06-04
Identifier:	4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline

SX6

SX6
Name:	N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
Formula:	C22 H30 Br N3 O4
SMILES:	O=C(N1CCOCC1)CCC(=O)Nc3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2
InChi:	InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+
Definition date:	2008-03-13
Last modified:	2011-06-04
Identifier:	N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide

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