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1U1

1U1
Name:	5-chloro-3-sulfamoylthiophene-2-carboxylic acid
Formula:	C5 H4 Cl N O4 S2
SMILES:	O=S(=O)(c1c(sc(Cl)c1)C(=O)O)N
InChi:	InChI=1S/C5H4ClNO4S2/c6-3-1-2(13(7,10)11)4(12-3)5(8)9/h1H,(H,8,9)(H2,7,10,11)
Definition date:	2013-06-05
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	5-chloro-3-sulfamoylthiophene-2-carboxylic acid

1U3

1U3
Name:	N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine
Formula:	C13 H11 Cl N2 O4
SMILES:	O=C(O)CNC(=O)c2c(onc2c1c(Cl)cccc1)C
InChi:	InChI=1S/C13H11ClN2O4/c1-7-11(13(19)15-6-10(17)18)12(16-20-7)8-4-2-3-5-9(8)14/h2-5H,6H2,1H3,(H,15,19)(H,17,18)
Definition date:	2013-06-05
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine

1U5

1U5
Name:	(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
Formula:	C10 H14 O4
SMILES:	O=C(O)C12OC(=O)C(CC1)(C2(C)C)C
InChi:	InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m1/s1
Definition date:	2013-06-05
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

1U6

1U6
Name:	1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
Formula:	C8 H12 N2 O2 S
SMILES:	S=C1N(C(=O)CC(=O)N1CC)CC
InChi:	InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
Definition date:	2013-06-05
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

1U7

1U7
Name:	(4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
Formula:	C15 H21 N O
SMILES:	OC2(c1ccccc1)C3C(NCC2)CCCC3
InChi:	InChI=1S/C15H21NO/c17-15(12-6-2-1-3-7-12)10-11-16-14-9-5-4-8-13(14)15/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14-,15-/m0/s1
Definition date:	2013-06-05
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	(4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol

30J

30J
Name:	6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
Formula:	C26 H23 Cl N6
SMILES:	Clc1cc4c(cc1)c(nnc4N3CC(N(c2ncc(C#N)cc2)CC3)C)Cc5ccccc5
InChi:	InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1
Definition date:	2014-05-12
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile

NJD

NJD
Name:	N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
Formula:	C21 H20 N8 O
SMILES:	n2cc1cc(ccc1n2)Nc3nc(nc(OC)n3)NCCc5c4ccccc4nc5
InChi:	InChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28)
Definition date:	2013-11-18
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine

NZ2

NZ2
Name:	N-(methylsulfonyl)-N-phenyl-L-alanine
Formula:	C10 H13 N O4 S
SMILES:	O=S(=O)(N(c1ccccc1)C(C(=O)O)C)C
InChi:	InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m0/s1
Definition date:	2013-06-05
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	N-(methylsulfonyl)-N-phenyl-L-alanine

NZ3

NZ3
Name:	N-(methylsulfonyl)-N-phenyl-D-alanine
Formula:	C10 H13 N O4 S
SMILES:	O=S(=O)(N(c1ccccc1)C(C(=O)O)C)C
InChi:	InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m1/s1
Definition date:	2013-06-05
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	N-(methylsulfonyl)-N-phenyl-D-alanine

NZ9

NZ9
Name:	3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid
Formula:	C8 H9 N O4 S2
SMILES:	O=S(=O)(c1c(scc1)C(=O)O)NC2CC2
InChi:	InChI=1S/C8H9NO4S2/c10-8(11)7-6(3-4-14-7)15(12,13)9-5-1-2-5/h3-5,9H,1-2H2,(H,10,11)
Definition date:	2013-06-05
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid

2QM

2QM
Name:	N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
Formula:	C22 H24 I N3 O7
SMILES:	Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(c2ccc(O)cc2)C(=O)O
InChi:	InChI=1S/C22H24IN3O7/c23-15-8-4-14(5-9-15)19(28)24-12-2-1-3-17(20(29)30)25-22(33)26-18(21(31)32)13-6-10-16(27)11-7-13/h4-11,17-18,27H,1-3,12H2,(H,24,28)(H,29,30)(H,31,32)(H2,25,26,33)/t17-,18-/m0/s1
Definition date:	2014-01-09
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine

2QN

2QN
Name:	N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
Formula:	C22 H25 I N4 O6
SMILES:	Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2ccncc2
InChi:	InChI=1S/C22H25IN4O6/c23-16-6-4-15(5-7-16)19(28)25-10-2-1-3-17(20(29)30)26-22(33)27-18(21(31)32)13-14-8-11-24-12-9-14/h4-9,11-12,17-18H,1-3,10,13H2,(H,25,28)(H,29,30)(H,31,32)(H2,26,27,33)/t17-,18-/m0/s1
Definition date:	2014-01-09
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine

2QP

2QP
Name:	N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
Formula:	C21 H24 I N3 O7
SMILES:	Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2occc2
InChi:	InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
Definition date:	2014-01-09
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine

2QQ

2QQ
Name:	N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
Formula:	C19 H22 I N3 O6
SMILES:	O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CC#C
InChi:	InChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
Definition date:	2014-01-09
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine

2QS

2QS
Name:	(2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)
Formula:	C19 H24 I N3 O7
SMILES:	O=C(NC(C(=O)O)CC1OC1)NC(C(=O)O)CCCCNC(=O)c2ccc(I)cc2
InChi:	InChI=1S/C19H24IN3O7/c20-12-6-4-11(5-7-12)16(24)21-8-2-1-3-14(17(25)26)22-19(29)23-15(18(27)28)9-13-10-30-13/h4-7,13-15H,1-3,8-10H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t13-,14-,15-/m0/s1
Definition date:	2014-01-09
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	(2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)

2R7

2R7
Name:	N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine
Formula:	C18 H22 I N3 O6
SMILES:	O=C(NC(C(=O)O)CCCCNC(=O)c1ccc(I)cc1)NC2(C(=O)O)CC2
InChi:	InChI=1S/C18H22IN3O6/c19-12-6-4-11(5-7-12)14(23)20-10-2-1-3-13(15(24)25)21-17(28)22-18(8-9-18)16(26)27/h4-7,13H,1-3,8-10H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-/m0/s1
Definition date:	2014-01-10
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine

2RS

2RS
Name:	4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
Formula:	C26 H31 N7 O2
SMILES:	N#Cc1ccc(cc1)Nc2nc(nc(n2)Nc3c(cc(cc3C)C)C)OCCCN4CCOCC4
InChi:	InChI=1S/C26H31N7O2/c1-18-15-19(2)23(20(3)16-18)29-25-30-24(28-22-7-5-21(17-27)6-8-22)31-26(32-25)35-12-4-9-33-10-13-34-14-11-33/h5-8,15-16H,4,9-14H2,1-3H3,(H2,28,29,30,31,32)
Definition date:	2014-01-14
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile

2SH

2SH
Name:	N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide
Formula:	C21 H25 Cl F N5 O3
SMILES:	Fc1ccc(cc1Cl)C(NC(=O)N3Cc2nc(ncc2CC3)NC4CCOCC4)CO
InChi:	InChI=1S/C21H25ClFN5O3/c22-16-9-13(1-2-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/m1/s1
Definition date:	2014-01-16
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide

2YP

2YP
Name:	(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
Formula:	C19 H30 N2 O12
SMILES:	O=C(O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2OC(OC2)C3NC(=O)C)C
InChi:	InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1
Definition date:	2014-04-24
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	(2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid (non-preferred name)

CG4

CG4
Name:	4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
Formula:	C28 H23 N5 O5
SMILES:	O=C(O)c1ccc(cc1)NC(=O)c5cccc(c2nc(c3nccn3c2)Nc4ccc(OC)c(OC)c4)c5
InChi:	InChI=1S/C28H23N5O5/c1-37-23-11-10-21(15-24(23)38-2)30-25-26-29-12-13-33(26)16-22(32-25)18-4-3-5-19(14-18)27(34)31-20-8-6-17(7-9-20)28(35)36/h3-16H,1-2H3,(H,30,32)(H,31,34)(H,35,36)
Definition date:	2014-03-19
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid

CIG

CIG
Name:	2-AMINO-6-CHLOROPYRAZINE
Formula:	C4 H4 Cl N3
SMILES:	Clc1nc(N)cnc1
InChi:	InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
Definition date:	2004-11-12
Last modified:	2014-05-16
Identifier:	6-chloropyrazin-2-amine

RUI

RUI
Name:	Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium
Formula:	C18 H7 N2 O2 Ru
SMILES:	[Ru]\|1\|2\|3\|45(\|[C-]#[O+])(\|C6C\|1=C\|2C\|3=C\|46)\|n7cccc8ccc9c(=O)[nH]cc5c9c78
InChi:	InChI=1S/C12H7N2O.C5H.CO.Ru/c15-12-10-4-3-8-2-1-6-13-11(8)9(10)5-7-14-12
Definition date:	2013-07-23
Last modified:	2014-05-16
Release date:	2014-05-21

RXO

RXO
Name:	4-arsanyl-2-nitrophenol
Formula:	C6 H6 As N O3
SMILES:	O=[N+]([O-])c1cc(ccc1O)[AsH2]
InChi:	InChI=1S/C6H6AsNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2
Definition date:	2014-02-04
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	4-arsanyl-2-nitrophenol

6OD

6OD
Name:	(2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid
Formula:	C6 H7 N O3
SMILES:	O=C(O)C(=CC=CC=O)/N
InChi:	InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1+,5-3+
Definition date:	2012-12-06
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	(2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid

6OH

6OH
Name:	(2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
Formula:	C6 H6 O4
SMILES:	O=C(O)C(/O)=CC=CC=O
InChi:	InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3+
Definition date:	2012-12-06
Last modified:	2014-05-16
Release date:	2014-05-21
Identifier:	(2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid

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