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5E4

5E4
Name:	2-[(3-bromophenyl)amino]benzoic acid
Formula:	C13 H10 Br N O2
SMILES:	OC(=O)c1ccccc1Nc2cc(Br)ccc2
InChi:	InChI=1S/C13H10BrNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
Definition date:	2015-09-15
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	2-[(3-bromophenyl)amino]benzoic acid

5HR

5HR
Name:	[(1R)-1-amino-2-(benzylamino)ethyl]phosphonic acid
Formula:	C9 H15 N2 O3 P
SMILES:	N(Cc1ccccc1)CC(P(=O)(O)O)N
InChi:	InChI=1S/C9H15N2O3P/c10-9(15(12,13)14)7-11-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2,(H2,12,13,14)/t9-/m1/s1
Definition date:	2015-09-25
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	[(1R)-1-amino-2-(benzylamino)ethyl]phosphonic acid

5JG

5JG
Name:	6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
Formula:	C20 H23 Cl F N5 O2
SMILES:	COc4c(cc(c(c1nc2c(n1)ncc(c2NCC3CCNCC3)Cl)c4)F)OC
InChi:	InChI=1S/C20H23ClFN5O2/c1-28-15-7-12(14(22)8-16(15)29-2)19-26-18-17(13(21)10-25-20(18)27-19)24-9-11-3-5-23-6-4-11/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,24,25,26,27)
Definition date:	2015-10-01
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine

5N2

5N2
Name:	2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
Formula:	C26 H22 N6 O2
SMILES:	O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15
InChi:	InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)
Definition date:	2015-10-26
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile

57U

57U
Name:	1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea
Formula:	C11 H14 N4 O2 S
SMILES:	c2(sc(c1cccn1)c(CO)n2)NC(=O)NCC
InChi:	InChI=1S/C11H14N4O2S/c1-2-12-10(17)15-11-14-8(6-16)9(18-11)7-4-3-5-13-7/h3-5,13,16H,2,6H2,1H3,(H2,12,14,15,17)
Definition date:	2015-08-13
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea

57V

57V
Name:	1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea
Formula:	C17 H17 N5 O S
SMILES:	O=C(NCC)Nc2sc(c(C=Cc1cccnc1)n2)c3nccc3
InChi:	InChI=1S/C17H17N5OS/c1-2-19-16(23)22-17-21-14(8-7-12-5-3-9-18-11-12)15(24-17)13-6-4-10-20-13/h3-11,20H,2H2,1H3,(H2,19,21,22,23)/b8-7+
Definition date:	2015-08-13
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea

57W

57W
Name:	1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
Formula:	C20 H18 N6 O
SMILES:	O=C(NCC)Nc3c2ncc(c1cnccc1)cc2n(c3)c4ncccc4
InChi:	InChI=1S/C20H18N6O/c1-2-22-20(27)25-16-13-26(18-7-3-4-9-23-18)17-10-15(12-24-19(16)17)14-6-5-8-21-11-14/h3-13H,2H2,1H3,(H2,22,25,27)
Definition date:	2015-08-14
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea

58D

58D
Name:	(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
Formula:	C18 H18 N2 O3
SMILES:	C2(N(C(Cc1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
InChi:	InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1
Definition date:	2015-08-20
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

58J

58J
Name:	4-Methoxydehydrocyclopeptin
Formula:	C18 H16 N2 O3
SMILES:	C2(N(/C(=Cc1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
InChi:	InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11-
Definition date:	2015-08-20
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	(3Z)-3-(4-methoxybenzylidene)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

58K

58K
Name:	cyclopeptin
Formula:	C17 H16 N2 O2
SMILES:	C2(N(C(Cc1ccccc1)C(=O)Nc3c2cccc3)C)=O
InChi:	InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1
Definition date:	2015-08-20
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	(3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

58L

58L
Name:	demethylated cyclopeptin
Formula:	C16 H14 N2 O2
SMILES:	C2(NC(Cc1ccccc1)C(=O)Nc3c2cccc3)=O
InChi:	InChI=1S/C16H14N2O2/c19-15-12-8-4-5-9-13(12)17-16(20)14(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,20)(H,18,19)/t14-/m0/s1
Definition date:	2015-08-20
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	(3S)-3-benzyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

4UG

4UG
Name:	(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butanenitrile
Formula:	C9 H15 N3 O2
SMILES:	N[CH](C[CH]1CCCNC1=O)[CH](O)C#N
InChi:	InChI=1S/C9H15N3O2/c10-5-8(13)7(11)4-6-2-1-3-12-9(6)14/h6-8,13H,1-4,11H2,(H,12,14)/t6-,7-,8-/m0/s1
Definition date:	2015-05-29
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butanenitrile

CV7

CV7
Name:	DESISOBUYTYRYL CICLESONIDE
Formula:	C28 H38 O6
SMILES:	O=C1C=C6C(C=C1)(C5C(C3C(C2(OC(OC2C3)C4CCCCC4)C(=O)CO)(C)CC5O)CC6)C
InChi:	InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1
Definition date:	2014-12-09
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-cyclohexyl-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

4EH

4EH
Name:	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
Formula:	C16 H19 N7 O S
SMILES:	OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4
InChi:	InChI=1S/C16H19N7OS/c17-16-15-14(21-9-22-16)10(3-20-15)5-23-6-11(12(24)7-23)8-25-13-4-18-1-2-19-13/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1
Definition date:	2015-03-09
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol

4EZ

4EZ
Name:	{[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol
Formula:	C14 H23 N5 O
SMILES:	C(O)N(CCCCCC)Cc2c1ncnc(c1nc2)N
InChi:	InChI=1S/C14H23N5O/c1-2-3-4-5-6-19(10-20)8-11-7-16-13-12(11)17-9-18-14(13)15/h7,9,16,20H,2-6,8,10H2,1H3,(H2,15,17,18)
Definition date:	2015-03-13
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	{[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol

UW4

UW4
Name:	5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide
Formula:	C21 H25 N5 O2
SMILES:	O=C(c1c(n(C(C)(C)C)nc1c3ccc2nc(ccc2c3)OC4CCC4)N)N
InChi:	InChI=1S/C21H25N5O2/c1-21(2,3)26-19(22)17(20(23)27)18(25-26)13-7-9-15-12(11-13)8-10-16(24-15)28-14-5-4-6-14/h7-11,14H,4-6,22H2,1-3H3,(H2,23,27)
Definition date:	2015-03-09
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide

VYI

VYI
Name:	N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE
Formula:	C21 H18 F2 N2 O3 S
SMILES:	Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccccc4F)c3C2
InChi:	InChI=1S/C21H18F2N2O3S/c22-15-8-10-16(11-9-15)29(26,27)25-12-13-28-21-7-3-6-19(17(21)14-25)24-20-5-2-1-4-18(20)23/h1-11,24H,12-14H2
Definition date:	2015-09-16
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-6-amine

5NY

5NY
Name:	2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
Formula:	C29 H24 Cl N9 O
SMILES:	Cc1ccc2n3C[C](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c5ccc(cc5Cl)n6cnnc6)c7ccccc7
InChi:	InChI=1S/C29H24ClN9O/c1-18-7-10-24-22(13-18)26(27-34-36-37-35-27)25-11-12-29(15-39(24)25,19-5-3-2-4-6-19)33-28(40)21-9-8-20(14-23(21)30)38-16-31-32-17-38/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,33,40)(H,34,35,36,37)/t29-/m1/s1
Definition date:	2015-10-28
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

5OF

5OF
Name:	2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid
Formula:	C10 H8 N2 O3
SMILES:	OC(=O)CC1=NNC(=O)c2ccccc12
InChi:	InChI=1S/C10H8N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4H,5H2,(H,12,15)(H,13,14)
Definition date:	2015-10-29
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid

XQO

XQO
Name:	2-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
Formula:	C13 H26 N2 O4
SMILES:	CCCCCN1[CH](CO)[CH](O)[CH](O)[CH]1CC(=O)NC
InChi:	InChI=1S/C13H26N2O4/c1-3-4-5-6-15-9(7-11(17)14-2)12(18)13(19)10(15)8-16/h9-10,12-13,16,18-19H,3-8H2,1-2H3,(H,14,17)/t9-,10+,12-,13+/m0/s1
Definition date:	2015-08-05
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	2-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide

XRJ

XRJ
Name:	2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
Formula:	C13 H26 N2 O4
SMILES:	CCCCCN1[CH](CO)[CH](O)[CH](O)[CH]1CC(=O)NC
InChi:	InChI=1S/C13H26N2O4/c1-3-4-5-6-15-9(7-11(17)14-2)12(18)13(19)10(15)8-16/h9-10,12-13,16,18-19H,3-8H2,1-2H3,(H,14,17)/t9-,10+,12+,13+/m0/s1
Definition date:	2015-08-05
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide

YSE

YSE
Name:	(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
Formula:	C26 H42 O3
SMILES:	CC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
InChi:	InChI=1S/C26H42O3/c1-5-20(12-14-27)17(2)22-10-11-23-21(7-6-13-26(22,23)4)9-8-19-15-24(28)18(3)25(29)16-19/h8-9,17,20,22-25,27-29H,3,5-7,10-16H2,1-2,4H3/b21-9+/t17-,20+,22-,23+,24-,25-,26-/m1/s1
Definition date:	2015-07-08
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

YSL

YSL
Name:	(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
Formula:	C30 H50 O3
SMILES:	CCCCCC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
InChi:	InChI=1S/C30H50O3/c1-5-6-7-8-10-24(16-18-31)21(2)26-14-15-27-25(11-9-17-30(26,27)4)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,31-33H,3,5-11,14-20H2,1-2,4H3/b25-13+/t21-,24+,26-,27+,28-,29-,30-/m1/s1
Definition date:	2015-07-08
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

YWN

YWN
Name:	2-[(2R,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
Formula:	C13 H26 N2 O4
SMILES:	CCCCCN1[CH](CO)[CH](O)[CH](O)[CH]1CC(=O)NC
InChi:	InChI=1S/C13H26N2O4/c1-3-4-5-6-15-9(7-11(17)14-2)12(18)13(19)10(15)8-16/h9-10,12-13,16,18-19H,3-8H2,1-2H3,(H,14,17)/t9-,10-,12+,13-/m1/s1
Definition date:	2015-08-05
Last modified:	2015-11-13
Release date:	2015-11-18
Identifier:	2-[(2R,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide

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

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