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1GD

1GD
Name:	2-phenyl-N-(4-sulfamoylbenzyl)acetamide
Formula:	C15 H16 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(cc1)CNC(=O)Cc2ccccc2
InChi:	InChI=1S/C15H16N2O3S/c16-21(19,20)14-8-6-13(7-9-14)11-17-15(18)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)(H2,16,19,20)
Definition date:	2013-01-24
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	2-phenyl-N-(4-sulfamoylbenzyl)acetamide

1MV

1MV
Name:	({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
Formula:	C14 H15 N3 O6 P2 S
SMILES:	O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C)P(=O)(O)O
InChi:	InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
Definition date:	2013-04-02
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)

1JO

1JO
Name:	D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine
Formula:	C20 H29 N3 O6 S
SMILES:	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCc1ccccc1
InChi:	InChI=1S/C20H29N3O6S/c21-15(20(28)29)9-10-17(24)23-16(19(27)22-12-18(25)26)13-30-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16+/m1/s1
Definition date:	2013-02-19
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine

1JP

1JP
Name:	D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide
Formula:	C20 H27 N3 O7 S
SMILES:	O=C(O)C(N)CCC(=O)NC(C(=O)/N=CC(=O)O)CSCC(O)CCc1ccccc1
InChi:	InChI=1S/C20H27N3O7S/c21-15(20(29)30)8-9-17(25)23-16(19(28)22-10-18(26)27)12-31-11-14(24)7-6-13-4-2-1-3-5-13/h1-5,10,14-16,24H,6-9,11-12,21H2,(H,23,25)(H,26,27)(H,29,30)/b22-10-/t14-,15-,16+/m1/s1
Definition date:	2013-02-19
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide

5BA

5BA
Name:	5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one
Formula:	C23 H31 Br N4 O3
SMILES:	O=C(c2ccc(OCCC)c(C1=NC(=C(Br)C(=O)N1)C(C)C)c2)CN3CCN(CC3)C
InChi:	InChI=1S/C23H31BrN4O3/c1-5-12-31-19-7-6-16(18(29)14-28-10-8-27(4)9-11-28)13-17(19)22-25-21(15(2)3)20(24)23(30)26-22/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,25,26,30)
Definition date:	2012-12-25
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one

5BB

5BB
Name:	5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one
Formula:	C25 H37 Br N4 O4 S
SMILES:	O=S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CCCCCCCC)c(OCC)cc2)N3CCN(C)CC3
InChi:	InChI=1S/C25H37BrN4O4S/c1-4-6-7-8-9-10-11-21-23(26)25(31)28-24(27-21)20-18-19(12-13-22(20)34-5-2)35(32,33)30-16-14-29(3)15-17-30/h12-13,18H,4-11,14-17H2,1-3H3,(H,27,28,31)
Definition date:	2012-12-12
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one

25X

25X
Name:	1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane
Formula:	C3 H5 B10 N2 O2 S
SMILES:	N[S](=O)(=O)NC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
InChi:	InChI=1S/C3H5B10N2O2S/c14-18(16,17)15-1-3-2-4(3)6(2)7(2)5(2,3)9(3)8(3,4)10(4,6)12(6,7)11(5,7,9)13(8,9,10)12/h15H,1H2,(H2,14,16,17)
Definition date:	2013-08-30
Last modified:	2013-12-27
Release date:	2014-01-01

25Y

25Y
Name:	1-(sulfamoylamino)methyl-1,7-dicarba-closo-dodecaborane
Formula:	C3 H5 B10 N2 O2 S
SMILES:	N[S](=O)(=O)NC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]%11%13([B]47%12%18)[C]%14%16%17%19
InChi:	InChI=1S/C3H5B10N2O2S/c14-18(16,17)15-1-3-4-2-5(3,4)7(2)8(2)6(2,4)9(3,4)11(3)10(3,5,7)13(7,8,11)12(6,8,9)11/h15H,1H2,(H2,14,16,17)
Definition date:	2013-08-30
Last modified:	2013-12-27
Release date:	2014-01-01

26E

26E
Name:	7-(sulfamoylamino)methyl-7,8-dicarba-nido-undecaborane
Formula:	C3 H5 B9 N2 O2 S
SMILES:	N[S](=O)(=O)NC[C+]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
InChi:	InChI=1S/C3H5B9N2O2S/c13-17(15,16)14-1-3-2-4-6-5(3)9(3)7(2,3)8(2,4)10(4,6)11(5,6,9)12(7,8,9)10/h14H,1H2,(H2,13,15,16)
Definition date:	2013-08-30
Last modified:	2013-12-27
Release date:	2014-01-01

AQ3

AQ3
Name:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine
Formula:	C17 H22 N3 O8 P
SMILES:	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O
InChi:	InChI=1S/C17H22N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,14,19-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/t14-/m1/s1
Definition date:	2013-05-20
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine

2EY

2EY
Name:	4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one
Formula:	C19 H15 Cl N4 O2
SMILES:	O=C4Nc1ccccc1C(OC(c3nnn(c2ccc(Cl)cc2)c3)C)=C4
InChi:	InChI=1S/C19H15ClN4O2/c1-12(17-11-24(23-22-17)14-8-6-13(20)7-9-14)26-18-10-19(25)21-16-5-3-2-4-15(16)18/h2-12H,1H3,(H,21,25)/t12-/m1/s1
Definition date:	2013-10-03
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one

2F1

2F1
Name:	1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
Formula:	C19 H21 Br N2 O
SMILES:	Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(C)C)cc2
InChi:	InChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23)
Definition date:	2013-10-03
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea

2J5

2J5
Name:	2-{[(3-methylpyridin-2-yl)amino]methyl}phenol
Formula:	C13 H14 N2 O
SMILES:	Oc1c(cccc1)CNc2ncccc2C
InChi:	InChI=1S/C13H14N2O/c1-10-5-4-8-14-13(10)15-9-11-6-2-3-7-12(11)16/h2-8,16H,9H2,1H3,(H,14,15)
Definition date:	2013-10-25
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	2-{[(3-methylpyridin-2-yl)amino]methyl}phenol

2J6

2J6
Name:	5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C16 H13 F N4 O
SMILES:	Fc1ccc(c(O)c1)CNc2ncccc2c3ncccn3
InChi:	InChI=1S/C16H13FN4O/c17-12-5-4-11(14(22)9-12)10-21-16-13(3-1-6-18-16)15-19-7-2-8-20-15/h1-9,22H,10H2,(H,18,21)
Definition date:	2013-10-25
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol

04T

04T
Name:	N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
Formula:	C15 H15 N3 O5 S
SMILES:	O=S(=O)(c2cc(c(Nc1ccc(NC(=O)C)cc1)cc2)[N+]([O-])=O)C
InChi:	InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)
Definition date:	2012-09-26
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide

ZAW

ZAW
Name:	di(pyridin-3-yl)methanone
Formula:	C11 H8 N2 O
SMILES:	O=C(c1cccnc1)c2cccnc2
InChi:	InChI=1S/C11H8N2O/c14-11(9-3-1-5-12-7-9)10-4-2-6-13-8-10/h1-8H
Definition date:	2013-12-06
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	di(pyridin-3-yl)methanone

1D0

1D0
Name:	(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid
Formula:	C17 H20 N3 O8 P
SMILES:	O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O
InChi:	InChI=1S/C17H20N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,20-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/b19-14+
Definition date:	2012-12-10
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid

1D1

1D1
Name:	(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C18 H23 N5 O
SMILES:	O=C1N(c3cnc(nc3N(C1CC)C2CCCC2)c4cccn4)C
InChi:	InChI=1S/C18H23N5O/c1-3-14-18(24)22(2)15-11-20-16(13-9-6-10-19-13)21-17(15)23(14)12-7-4-5-8-12/h6,9-12,14,19H,3-5,7-8H2,1-2H3/t14-/m1/s1
Definition date:	2012-12-10
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one

1EG

1EG
Name:	5'-O-(L-alpha-glutamylsulfamoyl)guanosine
Formula:	C15 H21 N7 O10 S
SMILES:	O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n1cnc2c1NC(=NC2=O)N)C(O)C3O
InChi:	InChI=1S/C15H21N7O10S/c16-5(1-2-7(23)24)12(27)21-33(29,30)31-3-6-9(25)10(26)14(32-6)22-4-18-8-11(22)19-15(17)20-13(8)28/h4-6,9-10,14,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H3,17,19,20,28)/t5-,6+,9+,10+,14+/m0/s1
Definition date:	2013-01-03
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	5'-O-(L-alpha-glutamylsulfamoyl)guanosine

1EI

1EI
Name:	5'-O-(L-alpha-glutamylsulfamoyl)inosine
Formula:	C15 H20 N6 O10 S
SMILES:	O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
InChi:	InChI=1S/C15H20N6O10S/c16-6(1-2-8(22)23)13(26)20-32(28,29)30-3-7-10(24)11(25)15(31-7)21-5-19-9-12(21)17-4-18-14(9)27/h4-7,10-11,15,24-25H,1-3,16H2,(H,20,26)(H,22,23)(H,17,18,27)/t6-,7+,10+,11+,15+/m0/s1
Definition date:	2013-01-03
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	5'-O-(L-alpha-glutamylsulfamoyl)inosine

1H8

1H8
Name:	N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:	C18 H16 F N5 O2
SMILES:	N#Cc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C3(N=C(OCC3)N)C
InChi:	InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
Definition date:	2013-02-04
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

1R3

1R3
Name:	N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:	C21 H45 N2 O9 P S
SMILES:	O=C(NCCCS(O)(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C21H45N2O9PS/c1-4-5-6-7-8-9-10-15-34(30,31)16-11-13-22-18(24)12-14-23-20(26)19(25)21(2,3)17-32-33(27,28)29/h19,25,30-31H,4-17H2,1-3H3,(H,22,24)(H,23,26)(H2,27,28,29)/t19-/m0/s1
Definition date:	2013-05-02
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

LTS

LTS
Name:	2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
Formula:	C21 H16 F3 N5 O3 S
SMILES:	FC(F)(F)Oc1cc(ccc1)S(=O)(=O)c2ccc(cc2)CN/C(=NC#N)Nc3ccncc3
InChi:	InChI=1S/C21H16F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12H,13H2,(H2,26,27,28,29)
Definition date:	2013-08-15
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine

1JY

1JY
Name:	N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid
Formula:	C32 H33 N5 O10
SMILES:	O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)C4c3c(cc2c(C(=O)N=C(N2)CO)c3)CC4)CCC(=O)O
InChi:	InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1
Definition date:	2013-02-22
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid

LWW

LWW
Name:	N-(4-(phenylsulfonyl)benzyl)-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
Formula:	C21 H17 N3 O3 S
SMILES:	O=S(=O)(c1ccccc1)c2ccc(cc2)CNC(=O)c4cc3c(ccnc3)n4
InChi:	InChI=1S/C21H17N3O3S/c25-21(20-12-16-14-22-11-10-19(16)24-20)23-13-15-6-8-18(9-7-15)28(26,27)17-4-2-1-3-5-17/h1-12,14,24H,13H2,(H,23,25)
Definition date:	2013-08-19
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	N-[4-(phenylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

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