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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

5C2

5C2
Name:	1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:	C18 H17 N5 O2 S
SMILES:	N(Cc1nc(oc1)c2cccs2)C(c4cc3cnn(C(C)C)c3nc4)=O
InChi:	InChI=1S/C18H17N5O2S/c1-11(2)23-16-12(8-21-23)6-13(7-19-16)17(24)20-9-14-10-25-18(22-14)15-4-3-5-26-15/h3-8,10-11H,9H2,1-2H3,(H,20,24)
Definition date:	2015-09-04
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

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

3V1

3V1
Name:	2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
Formula:	C24 H19 Cl N4 O4 S
SMILES:	O=C(c1sc(Cl)nc1C)Nc4cccc(Oc3ccc(NC(=O)C(/C#N)=C(O)C2CC2)cc3)c4
InChi:	InChI=1S/C24H19ClN4O4S/c1-13-21(34-24(25)27-13)23(32)29-16-3-2-4-18(11-16)33-17-9-7-15(8-10-17)28-22(31)19(12-26)20(30)14-5-6-14/h2-4,7-11,14,30H,5-6H2,1H3,(H,28,31)(H,29,32)/b20-19-
Definition date:	2014-11-07
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

E22

E22
Name:	(2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide
Formula:	C27 H30 N4 O4
SMILES:	O[CH](C#N)[CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3
InChi:	InChI=1S/C27H30N4O4/c28-18-24(32)22(17-21-12-7-15-29-26(21)34)31-27(35)23(16-20-10-5-2-6-11-20)30-25(33)14-13-19-8-3-1-4-9-19/h1-6,8-11,13-14,21-24,32H,7,12,15-17H2,(H,29,34)(H,30,33)(H,31,35)/b14-13+/t21-,22-,23-,24-/m0/s1
Definition date:	2015-06-03
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	(2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide

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

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

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

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

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

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

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

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

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

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

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

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

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