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G7E

G7E
Name:	~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide
Formula:	C21 H25 N5 O4 S
SMILES:	CC(=O)c1nc(NC(=O)C2CNCCN2)sc1c3ccc(cc3)C(=O)N4CCOCC4
InChi:	InChI=1S/C21H25N5O4S/c1-13(27)17-18(31-21(24-17)25-19(28)16-12-22-6-7-23-16)14-2-4-15(5-3-14)20(29)26-8-10-30-11-9-26/h2-5,16,22-23H,6-12H2,1H3,(H,24,25,28)
Definition date:	2018-08-29
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide

G7H

G7H
Name:	(2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide
Formula:	C20 H23 N5 O3 S
SMILES:	CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3ccc(cc3)N4CCCC4=O
InChi:	InChI=1S/C20H23N5O3S/c1-12(26)17-18(13-4-6-14(7-5-13)25-10-2-3-16(25)27)29-20(23-17)24-19(28)15-11-21-8-9-22-15/h4-7,15,21-22H,2-3,8-11H2,1H3,(H,23,24,28)/t15-/m1/s1
Definition date:	2018-08-29
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	(2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide

G7N

G7N
Name:	(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
Formula:	C14 H17 N7 O2 S
SMILES:	C[CH](NC(N)=N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O
InChi:	InChI=1S/C14H17N7O2S/c1-6(19-13(16)17)12(23)21-14-20-10(7(2)22)11(24-14)8-3-9(15)5-18-4-8/h3-6H,15H2,1-2H3,(H4,16,17,19)(H,20,21,23)/t6-/m1/s1
Definition date:	2018-08-30
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide

G7Q

G7Q
Name:	(2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
Formula:	C18 H26 F2 N4 O2 S
SMILES:	CC(=O)c1csc(NC(=O)[CH]2CNCCN2CCC3CCC(F)(F)CC3)n1
InChi:	InChI=1S/C18H26F2N4O2S/c1-12(25)14-11-27-17(22-14)23-16(26)15-10-21-7-9-24(15)8-4-13-2-5-18(19,20)6-3-13/h11,13,15,21H,2-10H2,1H3,(H,22,23,26)/t15-/m1/s1
Definition date:	2018-09-01
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	(2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

G8Y

G8Y
Name:	(8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol
Formula:	C29 H28 F N O5
SMILES:	c2c(OCCN1CC(C1)CF)ccc(c2)C6C3=C(CCOc4c3ccc(c4)O)c5ccc(O)cc5O6
InChi:	InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m1/s1
Definition date:	2018-05-15
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	(8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol

G91

G91
Name:	(8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol
Formula:	C29 H28 F N O5
SMILES:	c1c(ccc(c1)C5C2=C(CCOc3c2ccc(c3)O)c4ccc(O)cc4O5)OCCN6CC(C6)CF
InChi:	InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m0/s1
Definition date:	2018-05-16
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	(8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol

G9J

G9J
Name:	(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol
Formula:	C22 H17 I O3
SMILES:	CC=1c4c(OC(C=1c2cc(ccc2)O)c3ccc(cc3)I)ccc(c4)O
InChi:	InChI=1S/C22H17IO3/c1-13-19-12-18(25)9-10-20(19)26-22(14-5-7-16(23)8-6-14)21(13)15-3-2-4-17(24)11-15/h2-12,22,24-25H,1H3/t22-/m0/s1
Definition date:	2018-05-16
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol

EE5

EE5
Name:	4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{H}-quinazolin-2-yl)methylsulfanyl]benzoic acid
Formula:	C20 H16 N2 O3 S
SMILES:	CC#Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ccc(cc3)C(O)=O
InChi:	InChI=1S/C20H16N2O3S/c1-3-4-13-7-10-16-18(12(13)2)21-17(22-19(16)23)11-26-15-8-5-14(6-9-15)20(24)25/h5-10H,11H2,1-2H3,(H,24,25)(H,21,22,23)
Definition date:	2018-03-15
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{H}-quinazolin-2-yl)methylsulfanyl]benzoic acid

I1L

I1L
Name:	[2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoylamino]azanium
Formula:	C3 H7 N6 O
SMILES:	[NH3+]NC(=O)Cc1n[nH]nn1
InChi:	InChI=1S/C3H6N6O/c4-5-3(10)1-2-6-8-9-7-2/h1,4H2,(H,5,10)(H,6,7,8,9)/p+1
Definition date:	2017-10-27
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	[2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoylamino]azanium

BWT

BWT
Name:	[[4-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium
Formula:	C8 H9 N6 O
SMILES:	[NH3+]NC(=O)c1ccc(cc1)c2n[nH]nn2
InChi:	InChI=1S/C8H8N6O/c9-10-8(15)6-3-1-5(2-4-6)7-11-13-14-12-7/h1-4H,9H2,(H,10,15)(H,11,12,13,14)/p+1
Definition date:	2017-10-27
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	[[4-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium

BWZ

BWZ
Name:	[[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium
Formula:	C8 H9 N6 O
SMILES:	[NH3+]NC(=O)c1cccc(c1)c2n[nH]nn2
InChi:	InChI=1S/C8H8N6O/c9-10-8(15)6-3-1-2-5(4-6)7-11-13-14-12-7/h1-4H,9H2,(H,10,15)(H,11,12,13,14)/p+1
Definition date:	2017-10-27
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	[[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium

BX5

BX5
Name:	[4-(2~{H}-1,2,3,4-tetrazol-5-yl)butanoylamino]azanium
Formula:	C5 H11 N6 O
SMILES:	[NH3+]NC(=O)CCCc1n[nH]nn1
InChi:	InChI=1S/C5H10N6O/c6-7-5(12)3-1-2-4-8-10-11-9-4/h1-3,6H2,(H,7,12)(H,8,9,10,11)/p+1
Definition date:	2017-10-27
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	[4-(2~{H}-1,2,3,4-tetrazol-5-yl)butanoylamino]azanium

KSD

KSD
Name:	N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
Formula:	C26 H29 N O5
SMILES:	c3cc(COc1cc(OC)c(c(c1)OC)CNC(C(=O)O)C)c(C)c(c2ccccc2)c3
InChi:	InChI=1S/C26H29NO5/c1-17-20(11-8-12-22(17)19-9-6-5-7-10-19)16-32-21-13-24(30-3)23(25(14-21)31-4)15-27-18(2)26(28)29/h5-14,18,27H,15-16H2,1-4H3,(H,28,29)/t18-/m1/s1
Definition date:	2019-01-11
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine

KUA

KUA
Name:	{4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
Formula:	C22 H21 N3 O4
SMILES:	C1N(CCN(C1)C(c4ccc(c3nc2c(cccc2)o3)cc4)=O)C(C5(CC5)O)=O
InChi:	InChI=1S/C22H21N3O4/c26-20(24-11-13-25(14-12-24)21(27)22(28)9-10-22)16-7-5-15(6-8-16)19-23-17-3-1-2-4-18(17)29-19/h1-8,28H,9-14H2
Definition date:	2019-01-15
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	{4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone

GYZ

GYZ
Name:	[(~{Z})-[(3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate
Formula:	C13 H16 N2 O6
SMILES:	C[CH]1OC(=NOC(=O)Nc2ccccc2)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C13H16N2O6/c1-7-9(16)10(17)11(18)12(20-7)15-21-13(19)14-8-5-3-2-4-6-8/h2-7,9-11,16-18H,1H3,(H,14,19)/b15-12-/t7-,9+,10+,11-/m0/s1
Definition date:	2018-10-24
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	[(~{Z})-[(3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate

KW7

KW7
Name:	methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
Formula:	C12 H11 F N2 O2
SMILES:	c2c(c1cnc(C(=O)OC)c1N)c(F)ccc2
InChi:	InChI=1S/C12H11FN2O2/c1-17-12(16)11-10(14)8(6-15-11)7-4-2-3-5-9(7)13/h2-6,15H,14H2,1H3
Definition date:	2019-01-18
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate

KWJ

KWJ
Name:	(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C20 H17 N7 O2
SMILES:	C4(=O)C(C)N(CC#C)c3nc(Nc1cc2c(cc1)C(=O)NN2)ncc3N4CC#C
InChi:	InChI=1S/C20H17N7O2/c1-4-8-26-12(3)19(29)27(9-5-2)16-11-21-20(23-17(16)26)22-13-6-7-14-15(10-13)24-25-18(14)28/h1-2,6-7,10-12H,8-9H2,3H3,(H,21,22,23)(H2,24,25,28)/t12-/m1/s1
Definition date:	2019-01-21
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

KXP

KXP
Name:	(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate
Formula:	C47 H85 O19 P3
SMILES:	C(OC(CCCCCCCCCCCCCCCCC)=O)C(COP(=O)(O)OC1C(O)C(C(C(C1O)OP(O)(O)=O)OP(O)(O)=O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChi:	InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42+,43-,44-,45+,46+,47+/m0/s1
Definition date:	2019-01-23
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate

KXS

KXS
Name:	(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
Formula:	C18 H27 N O2
SMILES:	c1c(ccc(c1)OC)NC(C2C(CCC(C)C2)C(C)C)=O
InChi:	InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1
Definition date:	2019-01-23
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide

9G6

9G6
Name:	N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
Formula:	C22 H23 N5 O3 S
SMILES:	COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4sc5ccccc5n4
InChi:	InChI=1S/C22H23N5O3S/c1-28-18-13-17-15(21(25-14-24-17)27-7-10-29-11-8-27)12-19(18)30-9-6-23-22-26-16-4-2-3-5-20(16)31-22/h2-5,12-14H,6-11H2,1H3,(H,23,26)
Definition date:	2018-04-17
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	~{N}-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine

JR7

JR7
Name:	N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
Formula:	C12 H11 Cl N2 O S
SMILES:	C(C)C(=O)Nc1scc(n1)c2ccc(Cl)cc2
InChi:	InChI=1S/C12H11ClN2OS/c1-2-11(16)15-12-14-10(7-17-12)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)
Definition date:	2018-09-18
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide

JRD

JRD
Name:	N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
Formula:	C17 H17 N3 O2 S
SMILES:	O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC
InChi:	InChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3
Definition date:	2018-09-18
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

JRM

JRM
Name:	methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
Formula:	C15 H16 N2 O3 S
SMILES:	n1c(N(CC(=O)OC)C(CC)=O)scc1c2ccccc2
InChi:	InChI=1S/C15H16N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
Definition date:	2018-09-18
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate

EBB

EBB
Name:	7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one
Formula:	C15 H14 N4 O S
SMILES:	Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ncccn3
InChi:	InChI=1S/C15H14N4OS/c1-9-4-5-11-13(10(9)2)18-12(19-14(11)20)8-21-15-16-6-3-7-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)
Definition date:	2018-03-13
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one

FJQ

FJQ
Name:	Tioconazole
Formula:	C16 H13 Cl3 N2 O S
SMILES:	Clc1ccc([CH](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1
InChi:	InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/t15-/m0/s1
Definition date:	2018-07-12
Last modified:	2019-02-15
Release date:	2019-02-20
Identifier:	1-[(2~{R})-2-[(2-chloranylthiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

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