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EJ1

EJ1
Name:	(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid
Formula:	C14 H22 N5 O7 P
SMILES:	C=1(NC=C(C(C=1O)=CN=C(/CCCN/C(N)=N)C(=O)O)COP(O)(O)=O)C
InChi:	InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,18,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b10-6-,19-11+
Definition date:	2018-01-12
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid

BU7

BU7
Name:	(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:	C14 H15 N O2 S2
SMILES:	CCCCN2C(=O)/C(=Cc1ccc(cc1)O)SC2=S
InChi:	InChI=1S/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-4-6-11(16)7-5-10/h4-7,9,16H,2-3,8H2,1H3/b12-9+
Definition date:	2017-08-25
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

8RD

8RD
Name:	{4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
Formula:	C26 H30 F N7 O3
SMILES:	c2(cn1c(CNC)nnc1cc2)c3ccc(cc3OCCc4c(nn(c4C)C)C(N5CCOCC5)=O)F
InChi:	InChI=1S/C26H30FN7O3/c1-17-20(25(31-32(17)3)26(35)33-9-12-36-13-10-33)8-11-37-22-14-19(27)5-6-21(22)18-4-7-23-29-30-24(15-28-2)34(23)16-18/h4-7,14,16,28H,8-13,15H2,1-3H3
Definition date:	2017-03-03
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	{4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone

8WD

8WD
Name:	N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
Formula:	C20 H30 N4 O4 S
SMILES:	NC1CCC(CC1)S(=O)(=O)N2C3CCC2CC(C3)NC(c5noc(C4CC4)c5)=O
InChi:	InChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13-,14-,15+,16-,17-
Definition date:	2017-03-10
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide

93D

93D
Name:	(1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol
Formula:	C9 H15 N4 O6 P
SMILES:	P(OCC1C(O)CC(O1)c2cnc(nc2N)N)(O)(=O)O
InChi:	InChI=1S/C9H15N4O6P/c10-8-4(2-12-9(11)13-8)6-1-5(14)7(19-6)3-18-20(15,16)17/h2,5-7,14H,1,3H2,(H2,15,16,17)(H4,10,11,12,13)/t5-,6+,7+/m0/s1
Definition date:	2017-03-31
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol

97H

97H
Name:	2-(3-aminophenyl)-3~{H}-quinazolin-4-one
Formula:	C14 H11 N3 O
SMILES:	Nc1cccc(c1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C14H11N3O/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-(3-aminophenyl)-3~{H}-quinazolin-4-one

97K

97K
Name:	2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one
Formula:	C15 H10 N4 O
SMILES:	O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3
InChi:	InChI=1S/C15H10N4O/c20-15-11-3-1-2-4-13(11)17-14(18-15)9-5-6-12-10(7-9)8-16-19-12/h1-8H,(H,16,19)(H,17,18,20)
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one

97Z

97Z
Name:	2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one
Formula:	C18 H17 N3 O2
SMILES:	O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4
InChi:	InChI=1S/C18H17N3O2/c22-18-15-3-1-2-4-16(15)19-17(20-18)13-5-7-14(8-6-13)21-9-11-23-12-10-21/h1-8H,9-12H2,(H,19,20,22)
Definition date:	2017-04-28
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-(4-morpholin-4-ylphenyl)-3~{H}-quinazolin-4-one

D0W

D0W
Name:	Sampatrilat-Asp
Formula:	C25 H33 N3 O10
SMILES:	CC(=O)N[CH](CC(O)=O)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O
InChi:	InChI=1S/C25H33N3O10/c1-14(29)27-18(11-20(31)32)21(33)26-13-16(22(34)35)12-25(8-2-3-9-25)24(38)28-19(23(36)37)10-15-4-6-17(30)7-5-15/h4-7,16,18-19,30H,2-3,8-13H2,1H3,(H,26,33)(H,27,29)(H,28,38)(H,31,32)(H,34,35)(H,36,37)/t16-,18-,19-/m0/s1
Definition date:	2017-12-15
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(3~{S})-3-acetamido-4-[[(2~{S})-2-[[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]methyl]-3-oxidanyl-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butanoic acid

D0Z

D0Z
Name:	Sampatrilat
Formula:	C26 H40 N4 O9 S
SMILES:	C[S](=O)(=O)N[CH](CCCCN)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O
InChi:	InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
Definition date:	2017-12-15
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2~{S})-2-[[[(2~{S})-6-azanyl-2-(methylsulfonylamino)hexanoyl]amino]methyl]-3-[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]propanoic acid

504

504
Name:	2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
Formula:	C26 H29 N5 O2 S
SMILES:	c1cc(cc(c1)CC(=O)Nc2scc(n2)c3cnc4c3cccn4)OCCCC5CCNCC5
InChi:	InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32)
Definition date:	2017-03-06
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

DX
Name:	[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H13 N4 O8 P
SMILES:	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CN3C(=O)NC(=O)N=C23
InChi:	InChI=1S/C10H13N4O8P/c15-5-3-7(22-6(5)4-21-23(18,19)20)13-1-2-14-9(13)11-8(16)12-10(14)17/h1-2,5-7,15H,3-4H2,(H,12,16,17)(H2,18,19,20)/t5-,6+,7+/m0/s1
Definition date:	2016-07-19
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

D8B

D8B
Name:	2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine
Formula:	C15 H13 N O
SMILES:	COc1cccc(c1)C#Cc2cccc(C)n2
InChi:	InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
Definition date:	2018-01-08
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine

658

658
Name:	N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine
Formula:	C15 H14 Cl N5
SMILES:	n2ccc(Nc1ccc(Cl)cc1)nc2n3c(cc(n3)C)C
InChi:	InChI=1S/C15H14ClN5/c1-10-9-11(2)21(20-10)15-17-8-7-14(19-15)18-13-5-3-12(16)4-6-13/h3-9H,1-2H3,(H,17,18,19)
Definition date:	2016-01-26
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine

EZG

EZG
Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide
Formula:	C15 H19 N5 O5
SMILES:	c2(CC(N)C(NC(C(c1ccc([N+]([O-])=O)cc1)O)CO)=O)ncnc2
InChi:	InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13+,14+/m0/s1
Definition date:	2018-02-16
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide

EZM

EZM
Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide
Formula:	C15 H24 N4 O5
SMILES:	c1cc([N+]([O-])=O)ccc1C(O)C(NC(C(N)CCCCN)=O)CO
InChi:	InChI=1S/C15H24N4O5/c16-8-2-1-3-12(17)15(22)18-13(9-20)14(21)10-4-6-11(7-5-10)19(23)24/h4-7,12-14,20-21H,1-3,8-9,16-17H2,(H,18,22)/t12-,13+,14+/m0/s1
Definition date:	2018-02-16
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide

EZP

EZP
Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide
Formula:	C15 H19 N5 O5
SMILES:	c1cc(N(=O)=O)ccc1C(O)C(NC(C(Cc2cncn2)N)=O)CO
InChi:	InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13-,14-/m1/s1
Definition date:	2018-02-16
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide

F57

F57
Name:	(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate
Formula:	C31 H61 O8 P
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)O)COC(=O)CCCCCCCCC
InChi:	InChI=1S/C31H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
Definition date:	2018-03-01
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate

86U

86U
Name:	6,7-bis(fluoranyl)-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H17 F2 N3 O2
SMILES:	Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)c2cc1F
InChi:	InChI=1S/C16H17F2N3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	6,7-bis(fluoranyl)-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

86X

86X
Name:	6-chloranyl-7-fluoranyl-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H17 Cl F N3 O2
SMILES:	Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)c2cc1Cl
InChi:	InChI=1S/C16H17ClFN3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	6-chloranyl-7-fluoranyl-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

873

873
Name:	3-[(2R)-2-oxidanyl-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H21 N3 O3
SMILES:	O[CH](C[CH]1NCCC[CH]1O)CN2C=Nc3ccccc3C2=O
InChi:	InChI=1S/C16H21N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10-11,14-15,17,20-21H,3,6-9H2/t11-,14-,15-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	3-[(2~{R})-2-oxidanyl-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one

87C

87C
Name:	3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one
Formula:	C16 H23 N3 O3
SMILES:	O[CH]1CCCN[CH]1CC(=O)CN2C=NC3=C(CCCC3)C2=O
InChi:	InChI=1S/C16H23N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h10,14-15,17,21H,1-9H2/t14-,15-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	3-[2-oxidanylidene-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one

87F

87F
Name:	3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H19 N3 O2
SMILES:	O=C1CCCN[CH]1CCCN2C=Nc3ccccc3C2=O
InChi:	InChI=1S/C16H19N3O2/c20-15-8-3-9-17-14(15)7-4-10-19-11-18-13-6-2-1-5-12(13)16(19)21/h1-2,5-6,11,14,17H,3-4,7-10H2/t14-/m1/s1
Definition date:	2017-04-28
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

8NZ

8NZ
Name:	5-bromanyl-1~{H}-indole-3-carboxylic acid
Formula:	C9 H6 Br N O2
SMILES:	OC(=O)c1c[nH]c2ccc(Br)cc12
InChi:	InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
Definition date:	2017-02-14
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	5-bromanyl-1~{H}-indole-3-carboxylic acid

8O5

8O5
Name:	(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide
Formula:	C30 H36 N4 O5
SMILES:	O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
InChi:	InChI=1S/C30H36N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25,27,36H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1
Definition date:	2017-02-14
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide

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224004

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