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MC3

MC3
Name:	1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE
Formula:	C36 H72 N O8 P
SMILES:	O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChi:	InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1
Definition date:	2005-10-18
Last modified:	2011-06-04
Identifier:	(2R)-2,3-bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate

MDL

MDL
Name:	[DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAFLUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE
Formula:	C28 H29 F5 N4 O3
SMILES:	O=C(NC(C(=O)C(F)(F)C(F)(F)F)Cc2c1ccccc1nc2)C4N(C(=O)C(NC)Cc3ccccc3)CCC4
InChi:	InChI=1S/C28H29F5N4O3/c1-34-22(14-17-8-3-2-4-9-17)26(40)37-13-7-12-23(37)25(39)36-21(24(38)27(29,30)28(31,32)33)15-18-16-35-20-11-6-5-10-19(18)20/h2-6,8-11,16,21-23,34-35H,7,12-15H2,1H3,(H,36,39)/t21-,22+,23-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-methyl-D-phenylalanyl-N-[(2S)-4,4,5,5,5-pentafluoro-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-L-prolinamide

MES

MES
Name:	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Formula:	C6 H13 N O4 S
SMILES:	[O-]S(=O)(=O)CC[NH+]1CCOCC1
InChi:	InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2-morpholin-4-ium-4-ylethanesulfonate

MH4

MH4
Name:	1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
Formula:	C29 H33 N9 O
SMILES:	O=C(NCc1ccnc(c1)C)c4nn(c3c2nc(ncc2CCc34)Nc5ccc(cc5)N6CCN(C)CC6)C
InChi:	InChI=1S/C29H33N9O/c1-19-16-20(10-11-30-19)17-31-28(39)26-24-9-4-21-18-32-29(34-25(21)27(24)37(3)35-26)33-22-5-7-23(8-6-22)38-14-12-36(2)13-15-38/h5-8,10-11,16,18H,4,9,12-15,17H2,1-3H3,(H,31,39)(H,32,33,34)
Definition date:	2010-04-23
Last modified:	2011-06-04
Identifier:	1-methyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-N-[(2-methylpyridin-4-yl)methyl]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

MHC

MHC
Name:	3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE
Formula:	C14 H16 N2 O S
SMILES:	O=C(N3CCc2c1ccccc1nc2C3)CCS
InChi:	InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2
Definition date:	2002-12-06
Last modified:	2011-06-04
Identifier:	3-oxo-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)propane-1-thiol

MI6

MI6
Name:	(2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
Formula:	C29 H35 Cl2 F N4 O3
SMILES:	CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN5CCOCC5
InChi:	InChI=1S/C29H35Cl2FN4O3/c1-28(2,3)16-22-29(19-8-7-17(30)15-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-9-10-36-11-13-39-14-12-36/h4-8,15,22-23,25,35H,9-14,16H2,1-3H3,(H,33,37)(H,34,38)/t22-,23-,25-,29-/m1/s1
Definition date:	2010-01-25
Last modified:	2011-06-04
Identifier:	(2'R,3R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluoro-phenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

MIB

MIB
Name:	(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
Formula:	C13 H13 N O
SMILES:	O=C(C=Cc2c1ccccc1n(c2)C)C
InChi:	InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
Definition date:	2005-06-01
Last modified:	2011-06-04
Identifier:	(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one

MII

MII
Name:	methicillin
Formula:	C17 H20 N2 O6 S
SMILES:	COc1cccc(OC)c1C(=O)N[CH]2[CH]3SC(C)(C)[CH](N3C2=O)C(O)=O
InChi:	InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
Definition date:	2009-11-19
Last modified:	2011-06-04
Identifier:	(2S,5R,6R)-6-[(2,6-dimethoxyphenyl)carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

MIN

MIN
Name:	METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE
Formula:	C22 H34 N4 O2
SMILES:	O=C(NCC1CCC(N)CC1)C3N(C(=O)C(NC)Cc2ccccc2)CCC3
InChi:	InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-methyl-D-phenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide

MM0

MM0
Name:	N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine
Formula:	C28 H30 N4
SMILES:	n3c2c1cc5cc(ccc5nc1ccc2cc4c3ccc(c4)CNCCC)CNCCC
InChi:	InChI=1S/C28H30N4/c1-3-11-29-17-19-6-9-26-22(13-19)15-21-7-10-27-24(28(21)32-26)16-23-14-20(18-30-12-4-2)5-8-25(23)31-27/h5-10,13-16,29-30H,3-4,11-12,17-18H2,1-2H3
Definition date:	2007-11-27
Last modified:	2011-06-04
Identifier:	N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine

MMD

MMD
Name:	5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
Formula:	C15 H19 N7 O3 S
SMILES:	O=S(=O)(N3c2nc(nc(c1cnc(nc1)N)c2CC3)N4CCOCC4)C
InChi:	InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
Definition date:	2010-10-29
Last modified:	2011-06-04
Identifier:	5-[7-(methylsulfonyl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

AVD

AVD
Name:	1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:	C23 H12 Cl2 F2 N2 O5
SMILES:	Fc1cc(F)cc(Cl)c1Nc4c(Cl)cc2c(C(=O)C(=CN2c3ccccc3C(=O)O)C(=O)O)c4
InChi:	InChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34)
Definition date:	2008-03-11
Last modified:	2011-06-04
Identifier:	1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

AXB

AXB
Name:	N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide
Formula:	C24 H21 N5 O6 S2
SMILES:	O=C1C(N)=C(C1=O)N3CCc2ccc(cc2C3)CNC(=O)C5=Nc4sc6c(c4C(=O)N5)CCS(=O)(=O)C6
InChi:	InChI=1S/C24H21N5O6S2/c25-17-18(20(31)19(17)30)29-5-3-12-2-1-11(7-13(12)9-29)8-26-23(33)21-27-22(32)16-14-4-6-37(34,35)10-15(14)36-24(16)28-21/h1-2,7H,3-6,8-10,25H2,(H,26,33)(H,27,28,32)
Definition date:	2008-07-10
Last modified:	2011-06-04
Identifier:	N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide

AYM

AYM
Name:	3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE
Formula:	C19 H20 N4 O
SMILES:	O=C(C=Cc1ccc(nc1)N)N(C)Cc3cc2ccccc2n3C
InChi:	InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
Definition date:	2002-06-25
Last modified:	2011-06-04
Identifier:	(2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]prop-2-enamide

AZV

AZV
Name:	N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine
Formula:	C26 H31 F3 N4 O4 S
SMILES:	O=C(NCc1ccc(NC(C(=O)O)C(C)C)cc1)C3SCCN3C(=O)CC(N)Cc2cc(F)c(F)cc2F
InChi:	InChI=1S/C26H31F3N4O4S/c1-14(2)23(26(36)37)32-18-5-3-15(4-6-18)13-31-24(35)25-33(7-8-38-25)22(34)11-17(30)9-16-10-20(28)21(29)12-19(16)27/h3-6,10,12,14,17,23,25,32H,7-9,11,13,30H2,1-2H3,(H,31,35)(H,36,37)/t17-,23-,25-/m1/s1
Definition date:	2011-01-18
Last modified:	2011-06-04
Identifier:	N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine

B10

B10
Name:	N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide
Formula:	C33 H39 N5 O5 S
SMILES:	O=S(=O)(Nc1cc(cc(c1OC)NC(=O)Nc3c2c(cccc2)c(cc3)c4ccc(nc4)CN5CCOCC5)C(C)(C)C)C
InChi:	InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
Definition date:	2009-03-20
Last modified:	2011-06-04
Identifier:	N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide

B18

B18
Name:	(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE
Formula:	C21 H24 N6 O3 S
SMILES:	O=C(Nc1nc(C(=O)NCCN(C)C)cs1)c4ccc3nc2C(=O)NCC(c2c3c4)C
InChi:	InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1
Definition date:	2007-06-19
Last modified:	2011-06-04
Identifier:	(4R)-N-(4-{[2-(dimethylamino)ethyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide

B1Q

B1Q
Name:	(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one
Formula:	C20 H28 F N3 O3
SMILES:	COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)N4C[CH](CF)CC4=O
InChi:	InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1
Definition date:	2009-12-02
Last modified:	2011-06-04
Identifier:	(4S)-1-[(2S,3S,5R,11bS)-2-azanyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one

B2
Name:	(2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE
Formula:	C12 H10 F N3 S
SMILES:	Fc3c1c(NC(N=C1N)c2sccc2)ccc3
InChi:	InChI=1S/C12H10FN3S/c13-7-3-1-4-8-10(7)11(14)16-12(15-8)9-5-2-6-17-9/h1-6,12,15H,(H2,14,16)/t12-/m1/s1
Definition date:	2006-01-25
Last modified:	2011-06-04
Identifier:	(2R)-5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine

B2M

B2M
Name:	6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-methylquinoline-4-carbohydrazide
Formula:	C18 H12 Br Cl2 N3 O2
SMILES:	Clc1cc(c(O)c(Cl)c1)C=N/NC(=O)c2c3cc(Br)ccc3nc(c2)C
InChi:	InChI=1S/C18H12BrCl2N3O2/c1-9-4-14(13-6-11(19)2-3-16(13)23-9)18(26)24-22-8-10-5-12(20)7-15(21)17(10)25/h2-8,25H,1H3,(H,24,26)/b22-8-
Definition date:	2008-06-20
Last modified:	2011-06-04
Identifier:	6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-methylquinoline-4-carbohydrazide

B2Q

B2Q
Name:	(2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
Formula:	C19 H30 N2 O2
SMILES:	CCCC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1N
InChi:	InChI=1S/C19H30N2O2/c1-4-5-6-14-12-21-8-7-13-9-18(22-2)19(23-3)10-15(13)17(21)11-16(14)20/h9-10,14,16-17H,4-8,11-12,20H2,1-3H3/t14-,16+,17-/m1/s1
Definition date:	2009-12-02
Last modified:	2011-06-04
Identifier:	(2S,3R,5S,11bR)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine

B2S

B2S
Name:	(3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
Formula:	C15 H20 O6
SMILES:	O=C4C(=CC3OC2C1(OC1)C(CC2O)(C3(CO)C4O)C)C
InChi:	InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12-,13-,14-,15+/m1/s1
Definition date:	2007-11-26
Last modified:	2011-06-04
Identifier:	(3alpha,7beta)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one

B45

B45
Name:	5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
Formula:	C28 H27 Cl3 F N3 O
SMILES:	Fc1ccc(c(Cl)c1)c2cc(cc4c2CNC(=O)N4c3c(Cl)cccc3Cl)C5CCN(C(C)C)CC5
InChi:	InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
Definition date:	2009-02-25
Last modified:	2011-06-04
Identifier:	5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one

B4W

B4W
Name:	2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL
Formula:	C18 H18 N4 O
SMILES:	n1c(nc3c(c1NC2CCNC2)cccc3)c4ccccc4O
InChi:	InChI=1S/C18H18N4O/c23-16-8-4-2-6-14(16)18-21-15-7-3-1-5-13(15)17(22-18)20-12-9-10-19-11-12/h1-8,12,19,23H,9-11H2,(H,20,21,22)/t12-/m0/s1
Definition date:	2010-07-26
Last modified:	2011-06-04
Identifier:	2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol

51U

51U
Name:	D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
Formula:	C22 H27 N3 O2
SMILES:	O=C(NCc1cccc(c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1
Definition date:	2007-12-18
Last modified:	2011-06-04
Identifier:	D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide

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