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2HA

2HA
Name:	Dihydroxyacetone
Formula:	C3 H6 O3
SMILES:	O=C(CO)CO
InChi:	InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Definition date:	2003-07-15
Last modified:	2020-06-29
Identifier:	1,3-dihydroxypropan-2-one

JR9

JR9
Name:	N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine
Formula:	C21 H18 Br N5 O2
SMILES:	Brc1c(cc2OCOc2c1)Cc4nc5c(nccn5c4NCc3ccccc3)N
InChi:	InChI=1S/C21H18BrN5O2/c22-15-10-18-17(28-12-29-18)9-14(15)8-16-20(25-11-13-4-2-1-3-5-13)27-7-6-24-19(23)21(27)26-16/h1-7,9-10,25H,8,11-12H2,(H2,23,24)
Definition date:	2014-08-26
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine

NQS

NQS
Name:	2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione
Formula:	C12 H10 O3 S
SMILES:	O=C2c1c(cccc1)C(=O)C(SCCO)=C2
InChi:	InChI=1S/C12H10O3S/c13-5-6-16-11-7-10(14)8-3-1-2-4-9(8)12(11)15/h1-4,7,13H,5-6H2
Definition date:	2014-04-24
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione

ZH2

ZH2
Name:	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
Formula:	C21 H19 N3 O4
SMILES:	c2c(C(NC(C(O)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
InChi:	InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1
Definition date:	2010-12-06
Last modified:	2020-06-27
Release date:	2015-09-23
Identifier:	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

V56

V56
Name:	(4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
Formula:	C24 H36 Cl N3 O5
SMILES:	O=C1OC(CCCCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(ccc2)Cl
InChi:	InChI=1S/C24H36ClN3O5/c1-16(2)13-20-23(31)27-19(15-29)10-11-22(30)26-12-5-3-4-9-21(33-24(32)28-20)17-7-6-8-18(25)14-17/h6-8,14,16,19-21,29H,3-5,9-13,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1
Definition date:	2016-09-30
Last modified:	2020-06-27
Release date:	2017-01-11
Identifier:	(4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione

33C

33C
Name:	4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
Formula:	C25 H21 N3 O3
SMILES:	O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4CC(CC4)C6C5=O
InChi:	InChI=1S/C25H21N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,8-12,16-17,20-21H,6-7,13H2,(H,27,29)/t16-,17+,20-,21+
Definition date:	2014-06-06
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide

59M

59M
Name:	4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
Formula:	C15 H14 F4 N6 S2
SMILES:	c14c(c(ncn1)N2CCN(CC2)c3sc(nn3)CF)cc(CC(F)(F)F)s4
InChi:	InChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2
Definition date:	2015-08-27
Last modified:	2020-06-27
Release date:	2015-09-09
Identifier:	4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

5AR

5AR
Name:	(2S)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]butanoic acid
Formula:	C10 H18 N4 O3
SMILES:	O=C(C(N)CCc1nnc(o1)CCCCN)O
InChi:	InChI=1S/C10H18N4O3/c11-6-2-1-3-8-13-14-9(17-8)5-4-7(12)10(15)16/h7H,1-6,11-12H2,(H,15,16)/t7-/m0/s1
Definition date:	2015-08-31
Last modified:	2020-06-27
Release date:	2016-02-10
Identifier:	(2S)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]butanoic acid

5FT

5FT
Name:	phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
Formula:	C26 H24 O6 S2
SMILES:	Cc1cc(ccc1O)C3=C(c2ccc(c(c2)C)O)C4S(C3CC4S(=O)(=O)Oc5ccccc5)=O
InChi:	InChI=1S/C26H24O6S2/c1-15-12-17(8-10-20(15)27)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)18-9-11-21(28)16(2)13-18/h3-13,22-23,26-28H,14H2,1-2H3/t22-,23-,26+,33-/m0/s1
Definition date:	2015-09-22
Last modified:	2020-06-27
Release date:	2016-05-04
Identifier:	phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide

5FV

5FV
Name:	phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
Formula:	C26 H24 O6 S2
SMILES:	Cc1cc(O)ccc1C3=C(c2ccc(O)cc2C)C4S(=O)C3CC4S(=O)(=O)Oc5ccccc5
InChi:	InChI=1S/C26H24O6S2/c1-15-12-17(27)8-10-20(15)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)21-11-9-18(28)13-16(21)2/h3-13,22-23,26-28H,14H2,1-2H3/t22-,23-,26+,33-/m0/s1
Definition date:	2015-09-22
Last modified:	2020-06-27
Release date:	2016-05-04
Identifier:	phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide

5FY

5FY
Name:	4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
Formula:	C26 H24 O7 S2
SMILES:	Cc1cc(O)ccc1C3=C(c2c(cc(cc2)O)C)C4S(C3CC4S(=O)(=O)Oc5ccc(O)cc5)=O
InChi:	InChI=1S/C26H24O7S2/c1-14-11-17(28)5-9-20(14)24-22-13-23(35(31,32)33-19-7-3-16(27)4-8-19)26(34(22)30)25(24)21-10-6-18(29)12-15(21)2/h3-12,22-23,26-29H,13H2,1-2H3/t22-,23-,26+,34-/m0/s1
Definition date:	2015-09-22
Last modified:	2020-06-27
Release date:	2016-05-04
Identifier:	4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide

3GJ

3GJ
Name:	N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide
Formula:	C19 H17 Cl2 N3 O4
SMILES:	Clc1cncc(Cl)c1NC(=O)c3cc(OCc2onc(c2)CC)c(OC)cc3
InChi:	InChI=1S/C19H17Cl2N3O4/c1-3-12-7-13(28-24-12)10-27-17-6-11(4-5-16(17)26-2)19(25)23-18-14(20)8-22-9-15(18)21/h4-9H,3,10H2,1-2H3,(H,22,23,25)
Definition date:	2014-08-15
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide

3KO

3KO
Name:	(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one
Formula:	C24 H40 N4 O2
SMILES:	O=C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCCCC2)C3)CC4CCCC4
InChi:	InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1
Definition date:	2014-09-05
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one

3KU

3KU
Name:	N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide
Formula:	C25 H37 N5 O2
SMILES:	O=C1N(C(=[N@H])NC1(CC3CCCC(NC(=O)c2ccncc2)C3)CCC4CCCCC4)C
InChi:	InChI=1S/C25H37N5O2/c1-30-23(32)25(29-24(30)26,13-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)28-22(31)20-11-14-27-15-12-20/h11-12,14-15,18-19,21H,2-10,13,16-17H2,1H3,(H2,26,29)(H,28,31)/t19-,21+,25+/m0/s1
Definition date:	2014-09-08
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide

3KW

3KW
Name:	(2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one
Formula:	C28 H39 N5 O
SMILES:	O=C1N(C(=[N@H])NC1(CC4CCCC(Nc2nc3c(cc2)cccc3)C4)CCC5CCCCC5)C
InChi:	InChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21-,23+,28+/m0/s1
Definition date:	2014-09-08
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	(2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one

3U3

3U3
Name:	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide
Formula:	C9 H17 N O4
SMILES:	O=C(NC1C(C(O)C(O)C(O)C1)C)C
InChi:	InChI=1S/C9H17NO4/c1-4-6(10-5(2)11)3-7(12)9(14)8(4)13/h4,6-9,12-14H,3H2,1-2H3,(H,10,11)/t4-,6+,7-,8-,9+/m1/s1
Definition date:	2014-10-29
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide

3YE

3YE
Name:	(S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid
Formula:	C19 H27 N5 O6
SMILES:	N1=C(NC(=O)c2cc(nc12)CCCCCCCC(NC(C(O)=O)CCC(=O)O)=O)N
InChi:	InChI=1S/C19H27N5O6/c20-19-23-16-12(17(28)24-19)10-11(21-16)6-4-2-1-3-5-7-14(25)22-13(18(29)30)8-9-15(26)27/h10,13H,1-9H2,(H,22,25)(H,26,27)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
Definition date:	2014-12-10
Last modified:	2020-06-27
Release date:	2016-04-20
Identifier:	N-[8-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanoyl]-L-glutamic acid

56B

56B
Name:	2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:	C17 H24 N5 O10 P
SMILES:	n2(cc(CNC1C(O)C(O)C=C1)c3c2N=C(N)NC3=O)C4C(O)C(O)C(O4)COP(=O)(O)O
InChi:	InChI=1S/C17H24N5O10P/c18-17-20-14-10(15(27)21-17)6(3-19-7-1-2-8(23)11(7)24)4-22(14)16-13(26)12(25)9(32-16)5-31-33(28,29)30/h1-2,4,7-9,11-13,16,19,23-26H,3,5H2,(H2,28,29,30)(H3,18,20,21,27)/t7-,8-,9+,11+,12+,13+,16+/m0/s1
Definition date:	2015-08-03
Last modified:	2020-06-27
Release date:	2016-09-28
Identifier:	2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

5LQ

5LQ
Name:	5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
Formula:	C17 H22 Cl N3 O3 S
SMILES:	CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3
InChi:	InChI=1S/C17H22ClN3O3S/c1-13-16(14-4-2-5-15(18)12-14)25(22,23)20-17(13)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12H,3,6-11H2,1H3,(H,19,20)
Definition date:	2015-10-20
Last modified:	2020-06-27
Release date:	2016-03-30
Identifier:	5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

5QT

5QT
Name:	2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate
Formula:	C10 H16 N4 O3 S
SMILES:	CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S
InChi:	InChI=1S/C10H16N4O3S/c1-10(2,3)5-17-6(15)4-11-7-8(18)12-9(16)14-13-7/h4-5H2,1-3H3,(H,11,13)(H2,12,14,16,18)
Definition date:	2015-11-11
Last modified:	2020-06-27
Release date:	2016-04-20
Identifier:	2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate

QO1

QO1
Name:	4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid
Formula:	C34 H35 F N2 O11 S
SMILES:	c1(ccc(cc1)C(CCC4C(c2ccc(cc2)OC3C(C(C(C(C(=O)O)O3)O)O)O)N(C4=O)c5ccc(cc5)C#CCNS(C)(=O)=O)O)F
InChi:	InChI=1S/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1
Definition date:	2019-11-26
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid

K3Q

K3Q
Name:	3,6-O-dimethyl-D-glucose
Formula:	C8 H16 O6
SMILES:	COC[CH]1O[CH](O)[CH](O)[CH](OC)[CH]1O
InChi:	InChI=1S/C8H16O6/c1-12-3-4-5(9)7(13-2)6(10)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1
Definition date:	2019-04-17
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	(2~{R},3~{R},4~{S},5~{R},6~{R})-4-methoxy-6-(methoxymethyl)oxane-2,3,5-triol

K42

K42
Name:	4-(2-azanylethoxy)phenol
Formula:	C8 H11 N O2
SMILES:	NCCOc1ccc(O)cc1
InChi:	InChI=1S/C8H11NO2/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4,10H,5-6,9H2
Definition date:	2019-04-18
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	4-(2-azanylethoxy)phenol

MZV

MZV
Name:	3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
Formula:	C20 H13 F3 N6 O
SMILES:	c3(cc(cc(C(Nc2cc(c1nnnn1)ccc2)=O)c3)C(F)(F)F)c4ncccc4
InChi:	InChI=1S/C20H13F3N6O/c21-20(22,23)15-9-13(17-6-1-2-7-24-17)8-14(10-15)19(30)25-16-5-3-4-12(11-16)18-26-28-29-27-18/h1-11H,(H,25,30)(H,26,27,28,29)
Definition date:	2019-04-24
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide

N08

N08
Name:	~{N}-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide
Formula:	C13 H12 F N O2
SMILES:	Fc1ccc(CCNC(=O)c2occc2)cc1
InChi:	InChI=1S/C13H12FNO2/c14-11-5-3-10(4-6-11)7-8-15-13(16)12-2-1-9-17-12/h1-6,9H,7-8H2,(H,15,16)
Definition date:	2019-10-31
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	~{N}-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide

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