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5DL

5DL
Name:	[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid
Formula:	C5 H10 N3 O4 P
SMILES:	n1cncn1CC(CP(O)(O)=O)O
InChi:	InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m0/s1
Synonyms:	(S)-C348
Definition date:	2015-09-10
Last modified:	2021-03-01
Release date:	2016-09-28
Identifier:	[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid

7S1

7S1
Name:	N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine
Formula:	C19 H17 N5
SMILES:	C(NC#N)(NC(C)c1ccccc1)=Nc3c2cccnc2ccc3
InChi:	InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m1/s1
Synonyms:	antagonist A804598
Definition date:	2016-12-02
Last modified:	2021-03-01
Release date:	2017-01-04
Identifier:	N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine

7S4

7S4
Name:	N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
Formula:	C26 H30 N6 O3
SMILES:	c1(cc(c(OC)cc1)OC)CC(NC(C(C)(C)C)NC(=N/C#N)Nc2cccc3c2cccn3)=O
InChi:	InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1
Synonyms:	antagonist A740003
Definition date:	2016-12-02
Last modified:	2021-03-01
Release date:	2017-01-11
Identifier:	N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide

5H1

5H1
Name:	1H-indol-5-ol
Formula:	C8 H7 N O
SMILES:	Oc1cc2c(cc1)ncc2
InChi:	InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
Synonyms:	5-hydroxyindole
Definition date:	2009-01-20
Last modified:	2021-03-01
Identifier:	1H-indol-5-ol

5HY

5HY
Name:	[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid
Formula:	C5 H6 N2 O4
SMILES:	O=C1NC(=O)NC1CC(=O)O
InChi:	InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m1/s1
Synonyms:	Hydantoin-5-acetic acid
Definition date:	2011-03-21
Last modified:	2021-03-01
Identifier:	[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid

7VJ

7VJ
Name:	2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one
Formula:	C5 H7 N5 O2
SMILES:	N(=O)C1=C(N=C(N)NC1=O)NC
InChi:	InChI=1S/C5H7N5O2/c1-7-3-2(10-12)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
Synonyms:	6-METHYLAMINO-5-NITROSOISOCYTOSINE
Definition date:	2016-12-08
Last modified:	2021-03-01
Release date:	2017-12-06
Identifier:	2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one

7WB

7WB
Name:	(2Z)-2-indol-3-ylidene-3H-1,3-thiazole
Formula:	C11 H8 N2 S1
SMILES:	N1C=CSC1=C2C=Nc3ccccc23
InChi:	InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,12H/b11-9+
Synonyms:	Camalexin
Definition date:	2015-06-15
Last modified:	2021-03-01
Release date:	2016-06-29
Identifier:	(2Z)-2-indol-3-ylidene-3H-1,3-thiazole

5L9

5L9
Name:	(2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Formula:	C14 H15 Cl2 N3 O
SMILES:	O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
InChi:	InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m0/s1
Synonyms:	S-desthio-prothioconazole
Definition date:	2015-10-19
Last modified:	2021-03-01
Release date:	2016-02-10
Identifier:	(2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

5LD

5LD
Name:	[(2R)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid
Formula:	C5 H10 N3 O4 P
SMILES:	OP(O)(CC(O)Cn1ncnc1)=O
InChi:	InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m1/s1
Synonyms:	(R)-C348
Definition date:	2015-09-10
Last modified:	2021-03-01
Release date:	2016-10-05
Identifier:	[(2R)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid

7Z1

7Z1
Name:	(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone
Formula:	C29 H29 F N4 O2
SMILES:	CCOc1ccc(F)c(c1)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5
InChi:	InChI=1S/C29H29FN4O2/c1-2-36-22-11-13-25(30)24(18-22)27(33-21-10-12-23-20(17-21)14-15-32-28(23)31)29(35)34-16-6-9-26(34)19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18,26-27,33H,2,6,9,16H2,1H3,(H2,31,32)/t26-,27-/m1/s1
Synonyms:	2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
Definition date:	2016-12-13
Last modified:	2021-03-01
Release date:	2017-06-21
Identifier:	(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone

5LY

5LY
Name:	1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Formula:	C19 H17 Cl2 N3 O3
SMILES:	C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
InChi:	InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19+/m1/s1
Synonyms:	Difenoconazole
Definition date:	2015-10-21
Last modified:	2021-03-01
Release date:	2016-02-10
Identifier:	1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

5LZ

5LZ
Name:	1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Formula:	C19 H17 Cl2 N3 O3
SMILES:	C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
InChi:	InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19-/m1/s1
Synonyms:	Difenoconazole
Definition date:	2015-10-21
Last modified:	2021-03-01
Release date:	2016-02-10
Identifier:	1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

5M0

5M0
Name:	2-azanyl-5-methyl-benzoic acid
Formula:	C8 H9 N O2
SMILES:	O=C(O)c1cc(ccc1N)C
InChi:	InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
Synonyms:	5-methylanthranilate
Definition date:	2014-02-06
Last modified:	2021-03-01
Release date:	2014-04-23
Identifier:	2-amino-5-methylbenzoic acid

7ZR

7ZR
Name:	3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
Formula:	C17 H15 N3 O6 S2
SMILES:	COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O
InChi:	InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
Synonyms:	Ro 61-8048
Definition date:	2017-02-23
Last modified:	2021-03-01
Release date:	2017-12-27
Identifier:	3,4-dimethoxy-~{N}-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

801

801
Name:	2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE
Formula:	C13 H11 N5 O
SMILES:	[O-]c3cccnc3c2nc1cc(ccc1n2)C(=[NH2+])N
InChi:	InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
Synonyms:	CRA_1801
Definition date:	2003-03-14
Last modified:	2021-03-01
Identifier:	2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}pyridin-3-olate

802

802
Name:	2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUOROBENZENOLATE
Formula:	C14 H11 F N4 O
SMILES:	Fc3cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])cc3
InChi:	InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)
Synonyms:	CRA_1802
Definition date:	2003-03-14
Last modified:	2021-03-01
Identifier:	2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-fluorophenolate

804

804
Name:	6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
Formula:	C28 H27 N5
SMILES:	N6=C(c1cc5c(cc1)cc(c4ccc(c3ccc(C2=NCCCN2)cc3)cc4)n5)NCCC6
InChi:	InChI=1S/C28H27N5/c1-13-29-27(30-14-1)22-9-5-20(6-10-22)19-3-7-21(8-4-19)25-17-23-11-12-24(18-26(23)33-25)28-31-15-2-16-32-28/h3-12,17-18,33H,1-2,13-16H2,(H,29,30)(H,31,32)
Synonyms:	DB1804
Definition date:	2011-09-29
Last modified:	2021-03-01
Release date:	2012-09-07
Identifier:	6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole

5NG

5NG
Name:	[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[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]ethyldisulfanyl]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
Formula:	C42 H70 N14 O32 P6 S2
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)NCCSSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O[P](O)(O)=O)n5cnc6c(N)ncnc56
InChi:	InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/t21-,22?,27-,28-,29-,30?,31+,32+,39-,40-/m1/s1
Synonyms:	CoA-disulfide
Definition date:	2015-10-27
Last modified:	2021-03-01
Release date:	2016-11-09
Identifier:	[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[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]ethyldisulfanyl]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate

5NM

5NM
Name:	3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one
Formula:	C21 H22 Br N5 O3 S
SMILES:	C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5cc(Br)ccc15
InChi:	InChI=1S/C21H22BrN5O3S/c1-31(29,30)10-2-9-25-17-6-3-14(22)11-16(17)24-20(25)13-26-19-12-23-8-7-18(19)27(21(26)28)15-4-5-15/h3,6-8,11-12,15H,2,4-5,9-10,13H2,1H3
Synonyms:	JNJ-49153390
Definition date:	2015-10-27
Last modified:	2021-03-01
Release date:	2015-12-09
Identifier:	3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one

5NO

5NO
Name:	1-cyclopropyl-3-[[1-(4-oxidanylbutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
Formula:	C21 H23 N5 O2
SMILES:	OCCCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5ccccc15
InChi:	InChI=1S/C21H23N5O2/c27-12-4-3-11-24-17-6-2-1-5-16(17)23-20(24)14-25-19-13-22-10-9-18(19)26(21(25)28)15-7-8-15/h1-2,5-6,9-10,13,15,27H,3-4,7-8,11-12,14H2
Synonyms:	BMS-433771
Definition date:	2015-10-27
Last modified:	2021-03-01
Release date:	2015-12-09
Identifier:	1-cyclopropyl-3-[[1-(4-oxidanylbutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

815

815
Name:	THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE
Formula:	C21 H19 N5 O3 S2
SMILES:	O=C3N(Cc2cc1c(nccc1cc2)N)CCC3NS(=O)(=O)c5sc4cccnc4c5
InChi:	InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
Synonyms:	RPR208815
Definition date:	2000-05-22
Last modified:	2021-03-01
Identifier:	N-{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl}thieno[3,2-b]pyridine-2-sulfonamide

5O2

5O2
Name:	6-phenyl-5-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
Formula:	C41 H43 N8
SMILES:	Nc1ccc2c3ccc(N)cc3[n+](CCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1
InChi:	InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)49(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-48(47-46-31)24-22-44-40-34-14-6-8-16-37(34)45-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,45)/p+1
Synonyms:	anti TZ2PA5
Definition date:	2015-10-29
Last modified:	2021-03-01
Release date:	2016-01-20
Identifier:	6-phenyl-5-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine

5OA

5OA
Name:	5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine
Formula:	C16 H19 Cl2 N5
SMILES:	C[CH]1CN(C[CH](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl
InChi:	InChI=1S/C16H19Cl2N5/c1-9-7-23(8-10(2)21-9)16-20-6-12(15(19)22-16)11-4-3-5-13(17)14(11)18/h3-6,9-10,21H,7-8H2,1-2H3,(H2,19,20,22)/t9-,10+
Synonyms:	SHP836
Definition date:	2015-10-29
Last modified:	2021-03-01
Release date:	2016-07-06
Identifier:	5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine

5OJ

5OJ
Name:	4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide
Formula:	C17 H18 N2 O4
SMILES:	OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c2ccccc2
InChi:	InChI=1S/C17H18N2O4/c20-11-10-19(15-4-2-1-3-5-15)16(21)12-13-6-8-14(9-7-13)17(22)18-23/h1-9,20,23H,10-12H2,(H,18,22)
Synonyms:	HPOB
Definition date:	2015-10-29
Last modified:	2021-03-01
Release date:	2016-07-27
Identifier:	4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide

81Y

81Y
Name:	3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole
Formula:	C19 H22 N4 O2
SMILES:	CC(C)Oc1cc2c(cc1)nnc2c3ccnc(c3)N4CCOCC4
InChi:	InChI=1S/C19H22N4O2/c1-13(2)25-15-3-4-17-16(12-15)19(22-21-17)14-5-6-20-18(11-14)23-7-9-24-10-8-23/h3-6,11-13H,7-10H2,1-2H3,(H,21,22)
Synonyms:	MLi-2
Definition date:	2016-12-15
Last modified:	2021-03-01
Release date:	2017-03-15
Identifier:	3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole

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