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M5D

M5D
Name:	5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile
Formula:	C19 H23 N7 O
SMILES:	c1(nc(cnc1C#N)N2CC(N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4
InChi:	InChI=1S/C19H23N7O/c1-12-6-15(12)19(27)26-5-4-25(10-13(26)2)17-9-21-16(7-20)18(23-17)14-8-22-24(3)11-14/h8-9,11-13,15H,4-6,10H2,1-3H3/t12-,13-,15-/m1/s1
Definition date:	2019-03-26
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile

M5V

M5V
Name:	4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile
Formula:	C21 H17 Cl N6
SMILES:	C1N(C2CC1N(C2)c3cc(ccc3)Cl)c5nc(c4cnccc4)ncc5C#N
InChi:	InChI=1S/C21H17ClN6/c22-16-4-1-5-17(7-16)27-12-19-8-18(27)13-28(19)21-15(9-23)11-25-20(26-21)14-3-2-6-24-10-14/h1-7,10-11,18-19H,8,12-13H2/t18-,19-/m0/s1
Definition date:	2019-03-26
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile

N4W

N4W
Name:	~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine
Formula:	C23 H20 Cl N5 O2 S
SMILES:	C[S](=O)(=O)c1ccc(N[CH](c2cccc(Cl)c2)c3ccccn3)c(Nc4ncccn4)c1
InChi:	InChI=1S/C23H20ClN5O2S/c1-32(30,31)18-9-10-19(21(15-18)29-23-26-12-5-13-27-23)28-22(20-8-2-3-11-25-20)16-6-4-7-17(24)14-16/h2-15,22,28H,1H3,(H,26,27,29)/t22-/m0/s1
Definition date:	2019-11-12
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine

N4Z

N4Z
Name:	~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine
Formula:	C28 H27 Cl F2 N8 O5 S
SMILES:	COc1nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC6
InChi:	InChI=1S/C28H27ClF2N8O5S/c1-42-27-37-25(36-26(38-27)39-13-11-32-12-14-39)35-20-15-16(45(2,40)41)8-9-19(20)34-22(23-18(29)6-4-10-33-23)17-5-3-7-21-24(17)44-28(30,31)43-21/h3-10,15,22,32,34H,11-14H2,1-2H3,(H,35,36,37,38)/t22-/m0/s1
Definition date:	2019-11-12
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine

N5K

N5K
Name:	3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide
Formula:	C23 H19 Cl F2 N8 O5 S
SMILES:	COc1nc(N)nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1
InChi:	InChI=1S/C23H19ClF2N8O5S/c1-37-22-33-20(27)32-21(34-22)31-15-10-11(40(28,35)36)7-8-14(15)30-17(18-13(24)5-3-9-29-18)12-4-2-6-16-19(12)39-23(25,26)38-16/h2-10,17,30H,1H3,(H2,28,35,36)(H3,27,31,32,33,34)/t17-/m0/s1
Definition date:	2019-11-12
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide

LWQ

LWQ
Name:	~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide
Formula:	C27 H23 N5 O2
SMILES:	C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15
InChi:	InChI=1S/C27H21N5O2/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21/h3-17H,1-2H3/p+2
Definition date:	2019-09-24
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide

OGM

OGM
Name:	methyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate
Formula:	C10 H17 N3 O3
SMILES:	COC(=O)NCCCCc1nc(CO)cn1
InChi:	InChI=1S/C10H17N3O3/c1-16-10(15)11-5-3-2-4-9-12-6-8(7-14)13-9/h6,14H,2-5,7H2,1H3,(H,11,15)(H,12,13)
Definition date:	2019-06-24
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	methyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate

OGY

OGY
Name:	[2-(3-phenylpropyl)-1H-imidazol-4-yl]methanol
Formula:	C13 H16 N2 O
SMILES:	c1(ccccc1)CCCc2ncc(CO)n2
InChi:	InChI=1S/C13H16N2O/c16-10-12-9-14-13(15-12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,16H,4,7-8,10H2,(H,14,15)
Definition date:	2019-06-24
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	[2-(3-phenylpropyl)-1H-imidazol-4-yl]methanol

OH1

OH1
Name:	N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}benzamide
Formula:	C15 H19 N3 O2
SMILES:	C(NC(c1ccccc1)=O)CCCc2ncc(CO)n2
InChi:	InChI=1S/C15H19N3O2/c19-11-13-10-17-14(18-13)8-4-5-9-16-15(20)12-6-2-1-3-7-12/h1-3,6-7,10,19H,4-5,8-9,11H2,(H,16,20)(H,17,18)
Definition date:	2019-06-24
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}benzamide

OH4

OH4
Name:	{2-[(3S)-3-methoxy-3-phenylpropyl]-1H-imidazol-4-yl}methanol
Formula:	C14 H18 N2 O2
SMILES:	n2c(CCC(c1ccccc1)OC)nc(c2)CO
InChi:	InChI=1S/C14H18N2O2/c1-18-13(11-5-3-2-4-6-11)7-8-14-15-9-12(10-17)16-14/h2-6,9,13,17H,7-8,10H2,1H3,(H,15,16)/t13-/m0/s1
Definition date:	2019-06-24
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	{2-[(3S)-3-methoxy-3-phenylpropyl]-1H-imidazol-4-yl}methanol

OH7

OH7
Name:	N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}acetamide
Formula:	C10 H17 N3 O2
SMILES:	C(NC(C)=O)CCCc1ncc(CO)n1
InChi:	InChI=1S/C10H17N3O2/c1-8(15)11-5-3-2-4-10-12-6-9(7-14)13-10/h6,14H,2-5,7H2,1H3,(H,11,15)(H,12,13)
Definition date:	2019-06-24
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}acetamide

OHV

OHV
Name:	benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate
Formula:	C16 H21 N3 O3
SMILES:	C(CCCc1ncc(CO)n1)NC(=O)OCc2ccccc2
InChi:	InChI=1S/C16H21N3O3/c20-11-14-10-18-15(19-14)8-4-5-9-17-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10,20H,4-5,8-9,11-12H2,(H,17,21)(H,18,19)
Definition date:	2019-06-25
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate

OJG

OJG
Name:	N-{4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}-2-phenylacetamide
Formula:	C16 H21 N3 O2
SMILES:	C(CNC(=O)Cc1ccccc1)CCc2ncc(CO)n2
InChi:	InChI=1S/C16H21N3O2/c20-12-14-11-18-15(19-14)8-4-5-9-17-16(21)10-13-6-2-1-3-7-13/h1-3,6-7,11,20H,4-5,8-10,12H2,(H,17,21)(H,18,19)
Definition date:	2019-06-26
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	N-{4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}-2-phenylacetamide

OJJ

OJJ
Name:	methyl benzyl{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate
Formula:	C17 H23 N3 O3
SMILES:	OCc2cnc(CCCCN(Cc1ccccc1)C(OC)=O)n2
InChi:	InChI=1S/C17H23N3O3/c1-23-17(22)20(12-14-7-3-2-4-8-14)10-6-5-9-16-18-11-15(13-21)19-16/h2-4,7-8,11,21H,5-6,9-10,12-13H2,1H3,(H,18,19)
Definition date:	2019-06-26
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	methyl benzyl{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate

OJM

OJM
Name:	ethyl 3-[4-(hydroxymethyl)-1H-imidazol-2-yl]propanoate
Formula:	C9 H14 N2 O3
SMILES:	c1c(nc(CCC(=O)OCC)n1)CO
InChi:	InChI=1S/C9H14N2O3/c1-2-14-9(13)4-3-8-10-5-7(6-12)11-8/h5,12H,2-4,6H2,1H3,(H,10,11)
Definition date:	2019-06-26
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	ethyl 3-[4-(hydroxymethyl)-1H-imidazol-2-yl]propanoate

OJP

OJP
Name:	N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}prop-2-enamide
Formula:	C11 H17 N3 O2
SMILES:	c1c(nc(CCCCNC(/C=C)=O)n1)CO
InChi:	InChI=1S/C11H17N3O2/c1-2-11(16)12-6-4-3-5-10-13-7-9(8-15)14-10/h2,7,15H,1,3-6,8H2,(H,12,16)(H,13,14)
Definition date:	2019-06-26
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}prop-2-enamide

OJY

OJY
Name:	5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvaline
Formula:	C9 H15 N3 O3
SMILES:	C(c1nc(CO)cn1)CCC(C(=O)O)N
InChi:	InChI=1S/C9H15N3O3/c10-7(9(14)15)2-1-3-8-11-4-6(5-13)12-8/h4,7,13H,1-3,5,10H2,(H,11,12)(H,14,15)/t7-/m0/s1
Definition date:	2019-06-26
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvaline

OK4

OK4
Name:	N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide
Formula:	C19 H32 N6 O5
SMILES:	C(=O)(C)NC(C)C(=O)NC(C(=O)NC(C(N)=O)C(C)C)CCCc1nc(CO)cn1
InChi:	InChI=1S/C19H32N6O5/c1-10(2)16(17(20)28)25-19(30)14(24-18(29)11(3)22-12(4)27)6-5-7-15-21-8-13(9-26)23-15/h8,10-11,14,16,26H,5-7,9H2,1-4H3,(H2,20,28)(H,21,23)(H,22,27)(H,24,29)(H,25,30)/t11-,14-,16-/m0/s1
Definition date:	2019-06-26
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide

LHQ

LHQ
Name:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-(2,5-dihydrooxepin-7-yl)ethanethioate
Formula:	C29 H44 N7 O18 P3 S
SMILES:	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC4=CCC=CCO4
InChi:	InChI=1S/C29H44N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3,5-6,15-16,18,22-24,28,39-40H,4,7-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
Definition date:	2019-08-19
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-(2,5-dihydrooxepin-7-yl)ethanethioate

MLQ

MLQ
Name:	(2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
Formula:	C21 H22 Cl2 N2 O4 S3
SMILES:	CCCCCC[CH](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O
InChi:	InChI=1S/C21H22Cl2N2O4S3/c1-2-3-4-5-6-17(20(26)27)30-21-24-16-9-8-14(12-18(16)31-21)25-32(28,29)19-10-7-13(22)11-15(19)23/h7-12,17,25H,2-6H2,1H3,(H,26,27)/t17-/m1/s1
Definition date:	2019-10-18
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	(2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid

OWY

OWY
Name:	4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
Formula:	C31 H39 N3 O2
SMILES:	CCN(CC)C(c1ccc(cc1)C(c2cccc(c2)O)N3C(CN(C(C3)C)Cc4ccccc4)C)=O
InChi:	InChI=1S/C31H39N3O2/c1-5-32(6-2)31(36)27-17-15-26(16-18-27)30(28-13-10-14-29(35)19-28)34-21-23(3)33(20-24(34)4)22-25-11-8-7-9-12-25/h7-19,23-24,30,35H,5-6,20-22H2,1-4H3/t23-,24+,30-/m1/s1
Definition date:	2019-07-15
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

AW6

AW6
Name:	4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide
Formula:	C20 H12 Cl N O6 S
SMILES:	N(S(=O)(=O)c1ccc(cc1)Cl)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
InChi:	InChI=1S/C20H12ClNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H
Definition date:	2018-11-27
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide

B0C

B0C
Name:	N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
Formula:	C24 H35 N5 O3
SMILES:	N1(CCN(C)CC1)CC(Nc2ccc(c(c2)C3=NC(CC)=C(CC)C(N3)=O)OCCC)=O
InChi:	InChI=1S/C24H35N5O3/c1-5-14-32-21-9-8-17(25-22(30)16-29-12-10-28(4)11-13-29)15-19(21)23-26-20(7-3)18(6-2)24(31)27-23/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,25,30)(H,26,27,31)
Definition date:	2018-12-13
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide

Q54

Q54
Name:	(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid
Formula:	C24 H26 Cl N O3
SMILES:	c5c(Cl)cc4CCCC2(COc1ccc(cc1N(C2)CC3CCC3)C(O)=O)c4c5
InChi:	InChI=1S/C24H26ClNO3/c25-19-7-8-20-17(11-19)5-2-10-24(20)14-26(13-16-3-1-4-16)21-12-18(23(27)28)6-9-22(21)29-15-24/h6-9,11-12,16H,1-5,10,13-15H2,(H,27,28)/t24-/m0/s1
Definition date:	2019-09-23
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid

Q57

Q57
Name:	(2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid
Formula:	C25 H28 Cl N O4
SMILES:	c5c(Cl)cc4c(C2(COc1ccc(C(O)C(O)=O)cc1N(C2)CC3CCC3)CCC4)c5
InChi:	InChI=1S/C25H28ClNO4/c26-19-7-8-20-17(11-19)5-2-10-25(20)14-27(13-16-3-1-4-16)21-12-18(23(28)24(29)30)6-9-22(21)31-15-25/h6-9,11-12,16,23,28H,1-5,10,13-15H2,(H,29,30)/t23-,25+/m1/s1
Definition date:	2019-09-23
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	(2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid

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