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5BZ

5BZ
Name:	[(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid
Formula:	C20 H29 B N2 O4
SMILES:	CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCC#C)B(O)O
InChi:	InChI=1S/C20H29BN2O4/c1-4-5-7-12-19(24)22-17(14-16-10-8-6-9-11-16)20(25)23-18(21(26)27)13-15(2)3/h1,6,8-11,15,17-18,26-27H,5,7,12-14H2,2-3H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
Definition date:	2015-09-04
Last modified:	2016-08-16
Release date:	2015-10-28
Identifier:	[(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid

YPE

YPE
Name:	4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate
Formula:	C24 H19 O5 P
SMILES:	O(P(O)(O)=O)CCC#Cc1ccc3c2c1ccc4c2c(cc3)ccc4C#CCCO
InChi:	InChI=1S/C24H19O5P/c25-15-3-1-5-17-7-9-19-11-12-20-10-8-18(6-2-4-16-29-30(26,27)28)22-14-13-21(17)23(19)24(20)22/h7-14,25H,3-4,15-16H2,(H2,26,27,28)
Definition date:	2016-01-18
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate

YPF

YPF
Name:	4-[6-(4-oxidanylbut-1-ynyl)phenanthren-3-yl]but-3-ynyl dihydrogen phosphate
Formula:	C22 H19 O5 P
SMILES:	OCCC#Cc1ccc2ccc3ccc(cc3c2c1)C#CCCO[P](O)(O)=O
InChi:	InChI=1S/C22H19O5P/c23-13-3-1-5-17-7-9-19-11-12-20-10-8-18(16-22(20)21(19)15-17)6-2-4-14-27-28(24,25)26/h7-12,15-16,23H,3-4,13-14H2,(H2,24,25,26)
Definition date:	2016-07-22
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	4-[6-(4-oxidanylbut-1-ynyl)phenanthren-3-yl]but-3-ynyl dihydrogen phosphate

R3Z

R3Z
Name:	1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
Formula:	C15 H12 N2 O5 S
SMILES:	c1ccc2c(c1)OCC(O2)CN4c3ccsc3C(=O)N(C4=O)O
InChi:	InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2/t9-/m0/s1
Definition date:	2016-02-04
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

S16

S16
Name:	3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid
Formula:	C14 H11 Cl N2 O3
SMILES:	OC(c1cc(ccc1)NC(Nc2ccc(Cl)cc2)=O)=O
InChi:	InChI=1S/C14H11ClN2O3/c15-10-4-6-11(7-5-10)16-14(20)17-12-3-1-2-9(8-12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)
Definition date:	2016-02-18
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid

CC6

CC6
Name:	3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one
Formula:	C15 H10 O6
SMILES:	OC=2C(=O)c1c(O)cc(cc1OC=2c3ccccc3O)O
InChi:	InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
Definition date:	2016-04-16
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one

97M

97M
Name:	(2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
Formula:	C19 H36 O4
SMILES:	CCCCCC[C@H]=[C@H]CCCCCCCC(=O)OCC(CO)O
InChi:	InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m1/s1
Definition date:	2015-08-21
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	(2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate

97N

97N
Name:	(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
Formula:	C19 H36 O4
SMILES:	CCCCCCC=C/CCCCCCCC(=O)OCC(O)CO
InChi:	InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1
Definition date:	2015-08-21
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate

LRI

LRI
Name:	6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine
Formula:	C12 H13 Cl N4 S
SMILES:	c1c(scc1)CN(C2CC2)c3nc(nc(c3)Cl)N
InChi:	InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
Definition date:	2016-03-19
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine

56O

56O
Name:	N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine
Formula:	C30 H32 Cl N5 O10
SMILES:	c2cc(c1cc(CC(C(NC(C(NC(CCC(O)=O)C(=O)N)=O)CCC(O)=O)=O)CC(NO)=O)on1)ccc2c3cccc(c3)Cl
InChi:	InChI=1S/C30H32ClN5O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(46-36-24)13-19(14-25(37)35-45)29(43)34-23(9-11-27(40)41)30(44)33-22(28(32)42)8-10-26(38)39/h1-7,12,15,19,22-23,45H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,35,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1
Definition date:	2015-08-05
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine

58B

58B
Name:	L-alanyl-D-alpha-glutamine
Formula:	C8 H15 N3 O4
SMILES:	C(C(NC(C(N)C)=O)C(N)=O)CC(O)=O
InChi:	InChI=1S/C8H15N3O4/c1-4(9)8(15)11-5(7(10)14)2-3-6(12)13/h4-5H,2-3,9H2,1H3,(H2,10,14)(H,11,15)(H,12,13)/t4-,5+/m0/s1
Definition date:	2015-08-20
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	L-alanyl-D-alpha-glutamine

58C

58C
Name:	cis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol
Formula:	C21 H21 N5 O2
SMILES:	c12cccc(c1nc(nc2)Nc4ccc3c(ncn3)c4)OC5CCC(CC5)O
InChi:	InChI=1S/C21H21N5O2/c27-15-5-7-16(8-6-15)28-19-3-1-2-13-11-22-21(26-20(13)19)25-14-4-9-17-18(10-14)24-12-23-17/h1-4,9-12,15-16,27H,5-8H2,(H,23,24)(H,22,25,26)/t15-,16+
Definition date:	2015-08-20
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	cis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol

5U5

5U5
Name:	3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide
Formula:	C29 H28 N4 O2
SMILES:	CCNC(=O)C#Cc1ccc2c(NC(=O)C2=C(Nc3ccc(CN(C)C)cc3)c4ccccc4)c1
InChi:	InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-
Definition date:	2015-12-02
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide

68Q

68Q
Name:	3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid
Formula:	C14 H10 Cl2 N2 O3
SMILES:	OC(=O)c1cccc(c1)NC(=O)Nc2cc(Cl)c(cc2)Cl
InChi:	InChI=1S/C14H10Cl2N2O3/c15-11-5-4-10(7-12(11)16)18-14(21)17-9-3-1-2-8(6-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)
Definition date:	2016-02-17
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid

68V

68V
Name:	3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid
Formula:	C14 H11 Br N2 O3
SMILES:	O=C(c1cc(ccc1)NC(Nc2ccc(Br)cc2)=O)O
InChi:	InChI=1S/C14H11BrN2O3/c15-10-4-6-11(7-5-10)16-14(20)17-12-3-1-2-9(8-12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)
Definition date:	2016-02-18
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid

68W

68W
Name:	3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid
Formula:	C20 H16 N2 O3
SMILES:	O=C(O)c1cc(ccc1)NC(Nc2cc(ccc2)c3ccccc3)=O
InChi:	InChI=1S/C20H16N2O3/c23-19(24)16-9-5-11-18(13-16)22-20(25)21-17-10-4-8-15(12-17)14-6-2-1-3-7-14/h1-13H,(H,23,24)(H2,21,22,25)
Definition date:	2016-02-18
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid

6CK

6CK
Name:	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
Formula:	C16 H22 F3 N5 O15 P2
SMILES:	NC4=Nc3n(C1C(C(C(O1)COP(=O)(O)OP(O)(=O)OC2C(C(C(C(O2)C(F)(F)F)O)O)O)O)O)cnc3C(=O)N4
InChi:	InChI=1S/C16H22F3N5O15P2/c17-16(18,19)10-7(27)6(26)9(29)14(37-10)38-41(33,34)39-40(31,32)35-1-3-5(25)8(28)13(36-3)24-2-21-4-11(24)22-15(20)23-12(4)30/h2-3,5-10,13-14,25-29H,1H2,(H,31,32)(H,33,34)(H3,20,22,23,30)/t3-,5-,6-,7+,8-,9+,10-,13-,14-/m1/s1
Definition date:	2016-03-11
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

6DO

6DO
Name:	(2~{S})-2-[[(2~{R},3~{R})-3-methoxy-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
Formula:	C39 H65 N5 O8
SMILES:	CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](NC(=O)[CH](NC)C(C)C)C(C)C
InChi:	InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t25-,26+,28-,29-,30+,32-,33-,34-,35+/m0/s1
Definition date:	2016-03-30
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	(2~{S})-2-[[(2~{R},3~{R})-3-methoxy-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

6EC

6EC
Name:	5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
Formula:	C20 H16 N2 O4
SMILES:	OC(c1c(O)ccc(c1)NC(=O)Nc2cccc(c2)c3ccccc3)=O
InChi:	InChI=1S/C20H16N2O4/c23-18-10-9-16(12-17(18)19(24)25)22-20(26)21-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,23H,(H,24,25)(H2,21,22,26)
Definition date:	2016-03-22
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid

6EQ

6EQ
Name:	4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
Formula:	C20 H16 N2 O4
SMILES:	c1c(O)c(C(O)=O)ccc1NC(=O)Nc2cccc(c2)c3ccccc3
InChi:	InChI=1S/C20H16N2O4/c23-18-12-16(9-10-17(18)19(24)25)22-20(26)21-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,23H,(H,24,25)(H2,21,22,26)
Definition date:	2016-03-23
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid

6JM

6JM
Name:	2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one
Formula:	C15 H10 O6
SMILES:	c1c(O)c(O)ccc1C=3Oc2ccc(O)cc2C(C=3O)=O
InChi:	InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H
Definition date:	2016-04-15
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one

6JO

6JO
Name:	3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one
Formula:	C15 H10 O5
SMILES:	c1c(cccc1C=3Oc2ccc(O)cc2C(C=3O)=O)O
InChi:	InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-7-10(17)4-5-12(11)20-15/h1-7,16-17,19H
Definition date:	2016-04-18
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one

6JP

6JP
Name:	(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
Formula:	C16 H14 O6
SMILES:	C1C(Oc2c(C1=O)c(cc(O)c2)O)c3ccc(c(c3)O)OC
InChi:	InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Definition date:	2016-04-18
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one

6LM

6LM
Name:	(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
Formula:	C15 H22 O5
SMILES:	C12(COC(C)(C1([C@H]=CC(C)CC(O)=O)O)CC(C2)=O)C
InChi:	InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-5,10,19H,6-9H2,1-3H3,(H,17,18)/b5-4+/t10-,13-,14-,15+/m1/s1
Definition date:	2016-05-02
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid

6Q4

6Q4
Name:	N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
Formula:	C28 H38 F3 N7 O2
SMILES:	c1(c(C(F)(F)F)cnc(n1)Nc2ccc(cc2)C(N(C)C3CCN(CC3)C)=O)NC4CCCC4C(=O)NC(C)C
InChi:	InChI=1S/C28H38F3N7O2/c1-17(2)33-25(39)21-6-5-7-23(21)35-24-22(28(29,30)31)16-32-27(36-24)34-19-10-8-18(9-11-19)26(40)38(4)20-12-14-37(3)15-13-20/h8-11,16-17,20-21,23H,5-7,12-15H2,1-4H3,(H,33,39)(H2,32,34,35,36)/t21-,23+/m0/s1
Definition date:	2016-05-20
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

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