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V0N

V0N
Name:	2-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-N-methyl-ethanamide
Formula:	C17 H25 F N2 O4
SMILES:	CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCCc2ccc(F)cc2
InChi:	InChI=1S/C17H25FN2O4/c1-19-15(22)9-13-16(23)17(24)14(10-21)20(13)8-2-3-11-4-6-12(18)7-5-11/h4-7,13-14,16-17,21,23-24H,2-3,8-10H2,1H3,(H,19,22)/t13-,14-,16+,17-/m1/s1
Definition date:	2015-08-06
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	2-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-N-methyl-ethanamide

57Y

57Y
Name:	3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
Formula:	C19 H16 N4 O4 S
SMILES:	c1c2c(c(CCC)c(c1)O)nnc2c4cnc(c3cc(c(nc3)C(=O)O)O)s4
InChi:	InChI=1S/C19H16N4O4S/c1-2-3-10-12(24)5-4-11-15(10)22-23-16(11)14-8-21-18(28-14)9-6-13(25)17(19(26)27)20-7-9/h4-8,24-25H,2-3H2,1H3,(H,22,23)(H,26,27)
Definition date:	2015-08-14
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid

5J9

5J9
Name:	3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}-3'-deoxyadenosine
Formula:	C17 H19 N11 O4
SMILES:	c12c(c(N)ncn1)ncn2C5C(C(n4cc(CN3C(=O)N=C(C=C3)N)nn4)C(O5)CO)O
InChi:	InChI=1S/C17H19N11O4/c18-10-1-2-26(17(31)23-10)3-8-4-28(25-24-8)12-9(5-29)32-16(13(12)30)27-7-22-11-14(19)20-6-21-15(11)27/h1-2,4,6-7,9,12-13,16,29-30H,3,5H2,(H2,18,23,31)(H2,19,20,21)/t9-,12-,13-,16-/m1/s1
Definition date:	2015-09-30
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}-3'-deoxyadenosine

3UH

3UH
Name:	({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid
Formula:	C22 H18 N2 O6
SMILES:	[O-][N+](=O)c1cccc(c1)CNC(=O)c2cc(ccc2OCC(=O)O)c3ccccc3
InChi:	InChI=1S/C22H18N2O6/c25-21(26)14-30-20-10-9-17(16-6-2-1-3-7-16)12-19(20)22(27)23-13-15-5-4-8-18(11-15)24(28)29/h1-12H,13-14H2,(H,23,27)(H,25,26)
Definition date:	2014-11-04
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid

48I

48I
Name:	[3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
Formula:	C13 H10 Cl N3 O6
SMILES:	[O-][N+](=O)c1c(Cl)ccc(c1)CN2C(=O)C=CN(C2=O)CC(=O)O
InChi:	InChI=1S/C13H10ClN3O6/c14-9-2-1-8(5-10(9)17(22)23)6-16-11(18)3-4-15(13(16)21)7-12(19)20/h1-5H,6-7H2,(H,19,20)
Definition date:	2015-02-04
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	[3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid

4D0

4D0
Name:	N-{[3-(biphenyl-4-yl)propanoyl]carbamoyl}-beta-D-glucopyranosylamine
Formula:	C22 H26 N2 O7
SMILES:	c1c(ccc(c1)CCC(=O)NC(=O)NC2OC(CO)C(O)C(C2O)O)c3ccccc3
InChi:	InChI=1S/C22H26N2O7/c25-12-16-18(27)19(28)20(29)21(31-16)24-22(30)23-17(26)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18-21,25,27-29H,8,11-12H2,(H2,23,24,26,30)/t16-,18-,19+,20-,21-/m1/s1
Definition date:	2015-03-02
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	N-{[3-(biphenyl-4-yl)propanoyl]carbamoyl}-beta-D-glucopyranosylamine

4D1

4D1
Name:	N-({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamoyl)-beta-D-glucopyranosylamine
Formula:	C19 H26 N2 O7
SMILES:	c2c(C=CC(=O)NC(NC1OC(CO)C(O)C(C1O)O)=O)ccc(C(C)C)c2
InChi:	InChI=1S/C19H26N2O7/c1-10(2)12-6-3-11(4-7-12)5-8-14(23)20-19(27)21-18-17(26)16(25)15(24)13(9-22)28-18/h3-8,10,13,15-18,22,24-26H,9H2,1-2H3,(H2,20,21,23,27)/b8-5+/t13-,15-,16+,17-,18-/m1/s1
Definition date:	2015-03-02
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	N-({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamoyl)-beta-D-glucopyranosylamine

4WM

4WM
Name:	(4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol
Formula:	C16 H31 N O4 Se
SMILES:	N(C(O)OC(C)(C)C)C(CCC(O)O)C[Se]C1C=CCCC1
InChi:	InChI=1S/C16H31NO4Se/c1-16(2,3)21-15(20)17-12(9-10-14(18)19)11-22-13-7-5-4-6-8-13/h5,7,12-15,17-20H,4,6,8-11H2,1-3H3/t12-,13-,15+/m1/s1
Definition date:	2015-06-12
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	(4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol

53Y

53Y
Name:	pyrrolo[1,2-a]quinoxalin-4(5H)-one
Formula:	C11 H8 N2 O
SMILES:	c3cc2C(Nc1ccccc1n2c3)=O
InChi:	InChI=1S/C11H8N2O/c14-11-10-6-3-7-13(10)9-5-2-1-4-8(9)12-11/h1-7H,(H,12,14)
Definition date:	2015-07-23
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	pyrrolo[1,2-a]quinoxalin-4(5H)-one

549

549
Name:	1-(propan-2-yl)-1H-benzimidazole-5-carboxylic acid
Formula:	C11 H12 N2 O2
SMILES:	C(n2c1ccc(C(O)=O)cc1nc2)(C)C
InChi:	InChI=1S/C11H12N2O2/c1-7(2)13-6-12-9-5-8(11(14)15)3-4-10(9)13/h3-7H,1-2H3,(H,14,15)
Definition date:	2015-07-23
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	1-(propan-2-yl)-1H-benzimidazole-5-carboxylic acid

F49

F49
Name:	[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
Formula:	C14 H10 Br4 N2 O5
SMILES:	Brc1c(OC)c(c(Br)c(Br)c1Br)CN2C(=O)C=CN(C2=O)CC(=O)O
InChi:	InChI=1S/C14H10Br4N2O5/c1-25-13-6(9(15)10(16)11(17)12(13)18)4-20-7(21)2-3-19(14(20)24)5-8(22)23/h2-3H,4-5H2,1H3,(H,22,23)
Definition date:	2015-02-04
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid

4LF

4LF
Name:	N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide
Formula:	C13 H12 N2 O5
SMILES:	Oc1cccc(C(=O)NCCN2C(=O)C=CC2=O)c1O
InChi:	InChI=1S/C13H12N2O5/c16-9-3-1-2-8(12(9)19)13(20)14-6-7-15-10(17)4-5-11(15)18/h1-5,16,19H,6-7H2,(H,14,20)
Definition date:	2015-08-06
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide

S8A

S8A
Name:	(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid
Formula:	C9 H7 N O5 S
SMILES:	O=C2c1ccccc1S(=O)(N2CC(O)=O)=O
InChi:	InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
Definition date:	2015-07-16
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid

56R

56R
Name:	N~2~-[3-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
Formula:	C18 H22 F N3 O4 S
SMILES:	C(N(Cc1cccc(CN)c1)S(c2ccc(c(c2)C)F)(=O)=O)(C(=O)NO)C
InChi:	InChI=1S/C18H22FN3O4S/c1-12-8-16(6-7-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-4-14(9-15)10-20/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/t13-/m1/s1
Definition date:	2015-08-05
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	N~2~-[3-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide

57X

57X
Name:	7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Formula:	C17 H15 N5 O S
SMILES:	C=1C(N(c2c(C=1)c(nn2)c4sc(c3cccnc3)nc4)CCC)=O
InChi:	InChI=1S/C17H15N5OS/c1-2-8-22-14(23)6-5-12-15(20-21-16(12)22)13-10-19-17(24-13)11-4-3-7-18-9-11/h3-7,9-10H,2,8H2,1H3,(H,20,21)
Definition date:	2015-08-14
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

59E

59E
Name:	methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
Formula:	C23 H21 N5 O3
SMILES:	COC(CC3c1n(c(nn1)C)c2ccc(OC)cc2C(=N3)c4cccc5c4ccn5)=O
InChi:	InChI=1S/C23H21N5O3/c1-13-26-27-23-19(12-21(29)31-3)25-22(16-5-4-6-18-15(16)9-10-24-18)17-11-14(30-2)7-8-20(17)28(13)23/h4-11,19,24H,12H2,1-3H3/t19-/m0/s1
Definition date:	2015-08-27
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

5H7

5H7
Name:	N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
Formula:	C24 H23 F3 N4 O
SMILES:	C4(C)CC(N)CC(c3c(NC(c1nc(c(cc1)F)c2c(cccc2F)F)=O)cncc3)C4
InChi:	InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1
Definition date:	2015-09-24
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

3RV

3RV
Name:	5-fluoro-2-{[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid
Formula:	C21 H13 F N2 O3 S
SMILES:	O=C(O)c1cc(F)ccc1NC2=NC(=O)C(S2)=Cc4c3ccccc3ccc4
InChi:	InChI=1S/C21H13FN2O3S/c22-14-8-9-17(16(11-14)20(26)27)23-21-24-19(25)18(28-21)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-11H,(H,26,27)(H,23,24,25)/b18-10-
Definition date:	2014-10-15
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	5-fluoro-2-{[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid

3RY

3RY
Name:	2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid
Formula:	C21 H16 N2 O3 S
SMILES:	O=C(O)c1ccccc1NC2=NC(=O)C(=S2)Cc3cccc4c3cccc4
InChi:	InChI=1S/C21H16N2O3S/c24-19-18(12-14-8-5-7-13-6-1-2-9-15(13)14)27-21(23-19)22-17-11-4-3-10-16(17)20(25)26/h1-11,27H,12H2,(H,25,26)(H,22,23,24)
Definition date:	2014-10-15
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid

3UK

3UK
Name:	5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine
Formula:	C17 H19 N6 O8 P
SMILES:	O=P(OC(=O)c1ccccc1N)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:	InChI=1S/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
Definition date:	2014-11-04
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine

3WH

3WH
Name:	N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide
Formula:	C20 H23 I N6 O
SMILES:	O=C(NCC)N4CCC(Nc3nc(c2c1ccccc1nc2)c(I)cn3)CC4
InChi:	InChI=1S/C20H23IN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
Definition date:	2014-11-26
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide

3X0

3X0
Name:	(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Formula:	C18 H17 Cl N4
SMILES:	Clc4ccc(N3c1c(cccc1)n2c(nnc2C(C3)C)C)cc4
InChi:	InChI=1S/C18H17ClN4/c1-12-11-22(15-9-7-14(19)8-10-15)16-5-3-4-6-17(16)23-13(2)20-21-18(12)23/h3-10,12H,11H2,1-2H3/t12-/m1/s1
Definition date:	2014-12-02
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

3X4

3X4
Name:	N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine
Formula:	C20 H26 N4 O6
SMILES:	C(C(NCCCCC(C(O)=O)N)=O)(NC(=O)CN2C(=O)c1ccccc1C2=O)(C)C
InChi:	InChI=1S/C20H26N4O6/c1-20(2,19(30)22-10-6-5-9-14(21)18(28)29)23-15(25)11-24-16(26)12-7-3-4-8-13(12)17(24)27/h3-4,7-8,14H,5-6,9-11,21H2,1-2H3,(H,22,30)(H,23,25)(H,28,29)/t14-/m1/s1
Definition date:	2014-12-02
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine

41R

41R
Name:	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
Formula:	C16 H25 F N2 O4 S
SMILES:	Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C(C)C)CC(C)C)C
InChi:	InChI=1S/C16H25FN2O4S/c1-10(2)9-19(15(11(3)4)16(20)18-21)24(22,23)13-6-7-14(17)12(5)8-13/h6-8,10-11,15,21H,9H2,1-5H3,(H,18,20)/t15-/m1/s1
Definition date:	2015-01-16
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide

41S

41S
Name:	N~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
Formula:	C16 H25 F N2 O5 S
SMILES:	Fc1c(OC)cc(cc1)S(=O)(=O)N(C(C(=O)NO)C(C)C)CC(C)C
InChi:	InChI=1S/C16H25FN2O5S/c1-10(2)9-19(15(11(3)4)16(20)18-21)25(22,23)12-6-7-13(17)14(8-12)24-5/h6-8,10-11,15,21H,9H2,1-5H3,(H,18,20)/t15-/m1/s1
Definition date:	2015-01-16
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	N~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide

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