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QHQ

QHQ
Name:	5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
Formula:	C22 H21 N3 O7 S
SMILES:	COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:	InChI=1S/C22H21N3O7S/c1-32-17-6-3-7-18(11-17)33(30,31)24(13-20(26)27)15-4-2-5-16(10-15)25-21(14-8-9-14)19(12-23-25)22(28)29/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,27)(H,28,29)
Definition date:	2020-06-17
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid

QHT

QHT
Name:	5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
Formula:	C23 H25 N3 O4 S
SMILES:	Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:	InChI=1S/C23H25N3O4S/c1-13-10-14(2)16(4)22(15(13)3)31(29,30)25-18-6-5-7-19(11-18)26-21(17-8-9-17)20(12-24-26)23(27)28/h5-7,10-12,17,25H,8-9H2,1-4H3,(H,27,28)
Definition date:	2020-06-17
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

QHW

QHW
Name:	5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
Formula:	C25 H27 N3 O6 S
SMILES:	Cc1cc(C)c(C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:	InChI=1S/C25H27N3O6S/c1-14-10-15(2)17(4)24(16(14)3)35(33,34)27(13-22(29)30)19-6-5-7-20(11-19)28-23(18-8-9-18)21(12-26-28)25(31)32/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,29,30)(H,31,32)
Definition date:	2020-06-17
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid

QHZ

QHZ
Name:	1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
Formula:	C28 H25 N3 O7 S
SMILES:	COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3[CH]4C[CH]4c5ccccc5
InChi:	InChI=1S/C28H25N3O7S/c1-38-21-11-6-12-22(14-21)39(36,37)30(17-26(32)33)19-9-5-10-20(13-19)31-27(25(16-29-31)28(34)35)24-15-23(24)18-7-3-2-4-8-18/h2-14,16,23-24H,15,17H2,1H3,(H,32,33)(H,34,35)/t23-,24+/m1/s1
Definition date:	2020-06-17
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid

QJ5

QJ5
Name:	5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
Formula:	C22 H23 N3 O4 S
SMILES:	CCCc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:	InChI=1S/C22H23N3O4S/c1-2-4-15-7-11-19(12-8-15)30(28,29)24-17-5-3-6-18(13-17)25-21(16-9-10-16)20(14-23-25)22(26)27/h3,5-8,11-14,16,24H,2,4,9-10H2,1H3,(H,26,27)
Definition date:	2020-06-17
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

HHL

HHL
Name:	N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide
Formula:	C23 H21 Cl2 F N4 O4
SMILES:	COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl
InChi:	InChI=1S/C23H21Cl2FN4O4/c1-12-6-5-7-16(29-22(31)13(2)26)21(12)30-23-27-9-14(10-28-23)34-11-15-19(24)17(32-3)8-18(33-4)20(15)25/h5-10H,2,11H2,1,3-4H3,(H,29,31)(H,27,28,30)
Definition date:	2021-01-12
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	~{N}-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide

U3A

U3A
Name:	5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H17 F3 N4 O4
SMILES:	C=2(NC(c1ccccc1C(F)(F)F)=NC(C=2O)=O)C(NCCc3ccnc(c3)OC)=O
InChi:	InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-4-2-3-5-13(12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30)
Definition date:	2020-04-10
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide

TK8

TK8
Name:	D-xylonic acid
Formula:	C5 H10 O6
SMILES:	OC[CH](O)[CH](O)[CH](O)C(O)=O
InChi:	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1
Synonyms:	(2~{R},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentanoic acid
Definition date:	2020-12-23
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	(2~{R},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentanoic acid

U8W

U8W
Name:	(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid
Formula:	C6 H15 O11 P S
SMILES:	O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C[S](O)(=O)=O
InChi:	InChI=1S/C6H15O11PS/c7-3(1-17-18(11,12)13)5(9)6(10)4(8)2-19(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H,14,15,16)/t3-,4+,5+,6+/m0/s1
Definition date:	2021-02-03
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid

U8Z

U8Z
Name:	[(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate
Formula:	C3 H7 O6 P
SMILES:	OCC(O)=CO[P](O)(O)=O
InChi:	InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h2,4-5H,1H2,(H2,6,7,8)/b3-2+
Definition date:	2021-02-03
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	[(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate

UFY

UFY
Name:	N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide
Formula:	C19 H25 B N4 O4
SMILES:	c1cncc(n1)C(NC(Cc2ccccc2)C(=O)NC(CC(C)C)B(O)O)=O
InChi:	InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1
Definition date:	2020-05-15
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide

UKS

UKS
Name:	[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid
Formula:	C20 H27 B N4 O4
SMILES:	C(CCC)(NC(c1cnccn1)=O)C(=O)NC(B(O)O)CCCc2ccccc2
InChi:	InChI=1S/C20H27BN4O4/c1-2-7-16(24-20(27)17-14-22-12-13-23-17)19(26)25-18(21(28)29)11-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14,16,18,28-29H,2,6-7,10-11H2,1H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1
Definition date:	2020-05-20
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid

V22

V22
Name:	~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide
Formula:	C25 H29 N6 O2
SMILES:	O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4
InChi:	InChI=1S/C25H29N6O2/c32-24-12-21(29-23-8-4-5-11-31(23)24)25(33)27-15-20-17-30-16-19(9-10-22(30)28-20)14-26-13-18-6-2-1-3-7-18/h4-5,8-12,16-18,26H,1-3,6-7,13-15H2,(H,27,33)(H,29,32)
Definition date:	2021-04-07
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide

VFP

VFP
Name:	6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione
Formula:	C20 H17 N3 O4
SMILES:	c21occc1c(ncc2)Oc3ccc(c(c3)C)C4=C(C(NC(N4C)=O)=O)C
InChi:	InChI=1S/C20H17N3O4/c1-11-10-13(27-19-15-7-9-26-16(15)6-8-21-19)4-5-14(11)17-12(2)18(24)22-20(25)23(17)3/h4-10H,1-3H3,(H,22,24,25)
Definition date:	2020-08-10
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione

VWP

VWP
Name:	N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide
Formula:	C29 H40 N8 O4
SMILES:	C1(C=CCN1C(Cc2cccc3c2cccc3)=O)C(NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)=O
InChi:	InChI=1S/C29H40N8O4/c30-15-4-3-12-23(27(40)35-22(26(31)39)13-6-16-34-29(32)33)36-28(41)24-14-7-17-37(24)25(38)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,7-11,14,22-24H,3-4,6,12-13,15-18,30H2,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23-,24-/m0/s1
Definition date:	2020-09-17
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide

OYK

OYK
Name:	~{N},9-dimethylpurin-6-amine
Formula:	C7 H9 N5
SMILES:	CNc1ncnc2n(C)cnc12
InChi:	InChI=1S/C7H9N5/c1-8-6-5-7(10-3-9-6)12(2)4-11-5/h3-4H,1-2H3,(H,8,9,10)
Definition date:	2020-04-08
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	~{N},9-dimethylpurin-6-amine

OYN

OYN
Name:	2-chloranyl-~{N}-methyl-9~{H}-purin-6-amine
Formula:	C6 H6 Cl N5
SMILES:	CNc1nc(Cl)nc2[nH]cnc12
InChi:	InChI=1S/C6H6ClN5/c1-8-4-3-5(10-2-9-3)12-6(7)11-4/h2H,1H3,(H2,8,9,10,11,12)
Definition date:	2020-04-08
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	2-chloranyl-~{N}-methyl-9~{H}-purin-6-amine

OYT

OYT
Name:	9-cyclopropyl-~{N}-methyl-purin-6-amine
Formula:	C9 H11 N5
SMILES:	CNc1ncnc2n(cnc12)C3CC3
InChi:	InChI=1S/C9H11N5/c1-10-8-7-9(12-4-11-8)14(5-13-7)6-2-3-6/h4-6H,2-3H2,1H3,(H,10,11,12)
Definition date:	2020-04-08
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	9-cyclopropyl-~{N}-methyl-purin-6-amine

OYZ

OYZ
Name:	(2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid
Formula:	C26 H24 N4 O3
SMILES:	CCOc1ccccc1c2ccc(cc2)c3nc4CN=CCc4c(N[CH](C)C(O)=O)c3C#N
InChi:	InChI=1S/C26H24N4O3/c1-3-33-23-7-5-4-6-19(23)17-8-10-18(11-9-17)24-21(14-27)25(29-16(2)26(31)32)20-12-13-28-15-22(20)30-24/h4-11,13,16H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t16-/m1/s1
Definition date:	2020-04-08
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	(2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid

OZ5

OZ5
Name:	(2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid
Formula:	C26 H21 F N4 O2
SMILES:	CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(C)c4F)c1C#N)C(O)=O
InChi:	InChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m1/s1
Definition date:	2020-04-08
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	(2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid

OZ8

OZ8
Name:	4-morpholin-4-yl-6-[(2~{R})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{H}-pyridin-2-one
Formula:	C20 H25 N3 O2
SMILES:	O=C1NC(=CC(=C1)N2CCOCC2)N3CCC[CH]3Cc4ccccc4
InChi:	InChI=1S/C20H25N3O2/c24-20-15-18(22-9-11-25-12-10-22)14-19(21-20)23-8-4-7-17(23)13-16-5-2-1-3-6-16/h1-3,5-6,14-15,17H,4,7-13H2,(H,21,24)/t17-/m1/s1
Definition date:	2020-04-08
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	4-morpholin-4-yl-6-[(2~{R})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{H}-pyridin-2-one

P4Z

P4Z
Name:	(2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide
Formula:	C25 H19 Cl F N5 O
SMILES:	CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O
InChi:	InChI=1S/C25H19ClFN5O/c1-2-20(25(29)33)31-24-17-10-11-30-13-21(17)32-23(18(24)12-28)15-8-6-14(7-9-15)16-4-3-5-19(26)22(16)27/h3-11,13,20H,2H2,1H3,(H2,29,33)(H,31,32)/t20-/m1/s1
Definition date:	2020-04-15
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	(2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide

EQC

EQC
Name:	Arctigenin
Formula:	C21 H24 O6
SMILES:	COc1cc(C[CH]2[CH](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O
InChi:	InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Synonyms:	(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one
Definition date:	2020-01-20
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	(3~{R},4~{R})-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one

XBM

XBM
Name:	N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide
Formula:	C20 H23 Cl2 N3 O5 S
SMILES:	C(C(NC(C(C)C)C(NO)=O)=O)(Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)Cl
InChi:	InChI=1S/C20H23Cl2N3O5S/c1-12(2)18(20(27)24-28)23-19(26)17(8-13-6-4-3-5-7-13)25-31(29,30)16-10-14(21)9-15(22)11-16/h3-7,9-12,17-18,25,28H,8H2,1-2H3,(H,23,26)(H,24,27)/t17-,18-/m0/s1
Definition date:	2020-12-08
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide

XC1

XC1
Name:	N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide
Formula:	C17 H25 Cl2 N3 O5 S
SMILES:	C(C(CC)C)(C(=O)NC(C(=O)NO)CCC)NS(c1cc(cc(c1)Cl)Cl)(=O)=O
InChi:	InChI=1S/C17H25Cl2N3O5S/c1-4-6-14(16(23)21-25)20-17(24)15(10(3)5-2)22-28(26,27)13-8-11(18)7-12(19)9-13/h7-10,14-15,22,25H,4-6H2,1-3H3,(H,20,24)(H,21,23)/t10-,14-,15-/m0/s1
Definition date:	2020-12-09
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide

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224572

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