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5EI

5EI
Name:	methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside
Formula:	C22 H23 N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1cccc(c1)[N+]([O-])=O
InChi:	InChI=1S/C22H23NO10/c1-12-6-8-13(9-7-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-4-3-5-15(10-14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside

N70

N70
Name:	4-[[2-[(4-hydroxyphenyl)amino]-6-methyl-pyrimidin-4-yl]amino]phenol
Formula:	C17 H16 N4 O2
SMILES:	Cc1cc(Nc2ccc(O)cc2)nc(Nc3ccc(O)cc3)n1
InChi:	InChI=1S/C17H16N4O2/c1-11-10-16(19-12-2-6-14(22)7-3-12)21-17(18-11)20-13-4-8-15(23)9-5-13/h2-10,22-23H,1H3,(H2,18,19,20,21)
Definition date:	2021-07-17
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-[[2-[(4-hydroxyphenyl)amino]-6-methyl-pyrimidin-4-yl]amino]phenol

M5L

M5L
Name:	6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
Formula:	C14 H21 F2 N3
SMILES:	Cc1cc(CCCN2CCC(F)(F)CC2)nc(N)c1
InChi:	InChI=1S/C14H21F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,2-8H2,1H3,(H2,17,18)
Definition date:	2022-03-14
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine

7SU

7SU
Name:	(E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid
Formula:	C25 H18 Cl3 F N2 O4
SMILES:	Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(C=CC(O)=O)c14
InChi:	InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+
Synonyms:	(2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid
Definition date:	2021-08-25
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(~{E})-3-[1-[[5-(2-fluoranylpropan-2-yl)-3-[2,4,6-tris(chloranyl)phenyl]-1,2-oxazol-4-yl]carbonyl]-3-methyl-indol-4-yl]prop-2-enoic acid

BGI

BGI
Name:	(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)
Formula:	C20 H25 N5 O10
SMILES:	Oc1ccc(nc1)C(O)C(C)C(N)C(=O)NC(C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O
InChi:	InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
Synonyms:	Nikkomycin Z
Definition date:	2021-11-15
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)

BJ9

BJ9
Name:	1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)
Formula:	C17 H23 N5 O14
SMILES:	NC(=O)OCC(O)C(O)C(N)C(=O)NC(C1OC(N2C=C(C(=O)NC2=O)C(=O)O)C(O)C1O)C(=O)O
InChi:	InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4-,5-,6-,7+,8-,9+,10+,13+/m0/s1
Synonyms:	Polyoxin d
Definition date:	2021-11-15
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)

U5N

U5N
Name:	(2~{R})-2-methyl-2~{H}-furan-5-one
Formula:	C5 H6 O2
SMILES:	C[CH]1OC(=O)C=C1
InChi:	InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1
Definition date:	2021-01-22
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(2~{R})-2-methyl-2~{H}-furan-5-one

U6W

U6W
Name:	5-methyl-3~{H}-furan-2-one
Formula:	C5 H6 O2
SMILES:	CC1=CCC(=O)O1
InChi:	InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
Synonyms:	alpha-angelica lactone
Definition date:	2021-01-25
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	5-methyl-3~{H}-furan-2-one

57I

57I
Name:	methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
Formula:	C22 H23 N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccccc1[N+]([O-])=O
InChi:	InChI=1S/C22H23NO10/c1-12-7-9-13(10-8-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-5-3-4-6-15(14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside

O5X

O5X
Name:	6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
Formula:	C12 H17 N3
SMILES:	Cc1cc(C#CCCN(C)C)nc(N)c1
InChi:	InChI=1S/C12H17N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,5,7H2,1-3H3,(H2,13,14)
Definition date:	2022-04-25
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine

O6I

O6I
Name:	6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine
Formula:	C12 H21 N3
SMILES:	Cc1cc(CCCCN(C)C)nc(N)c1
InChi:	InChI=1S/C12H21N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)
Definition date:	2022-04-25
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine

D9X

D9X
Name:	(2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
Formula:	C63 H81 N5 O14
SMILES:	CC(C)CN1CCN(CC1)c1cc2OC3C4NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc2c(OCc2ccc(CN3CCOCC3)cc2)c1)c6C5=O
InChi:	InChI=1S/C63H81N5O14/c1-34(2)31-66-20-22-68(23-21-66)44-29-46(78-33-43-17-15-42(16-18-43)32-67-24-27-77-28-25-67)51-47(30-44)81-60-52(64-51)48-49-56(72)40(8)59-50(48)61(74)63(10,82-59)79-26-19-45(76-11)37(5)58(80-41(9)69)39(7)55(71)38(6)54(70)35(3)13-12-14-36(4)62(75)65-53(60)57(49)73/h12-19,26,29-30,34-35,37-39,45,53-55,58,60,70-72H,20-25,27-28,31-33H2,1-11H3,(H,65,75)/b13-12+,26-19+,36-14-/t35-,37+,38+,39+,45-,53-,54-,55+,58+,60?,63-/m0/s1
Definition date:	2021-11-29
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate

RVO

RVO
Name:	5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine
Formula:	C13 H14 Cl N5 O
SMILES:	Clc1c(ncnc1N)N1CCC(C1)Oc1ccncc1
InChi:	InChI=1S/C13H14ClN5O/c14-11-12(15)17-8-18-13(11)19-6-3-10(7-19)20-9-1-4-16-5-2-9/h1-2,4-5,8,10H,3,6-7H2,(H2,15,17,18)/t10-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine

RVS

RVS
Name:	(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
Formula:	C22 H23 N3 O4
SMILES:	O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2ccccc2CCC1C(=O)O
InChi:	InChI=1S/C22H23N3O4/c26-20(14-5-8-15(9-6-14)23-22(29)24-16-10-11-16)25-19-17-4-2-1-3-13(17)7-12-18(19)21(27)28/h1-6,8-9,16,18-19H,7,10-12H2,(H,25,26)(H,27,28)(H2,23,24,29)/t18-,19+/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

RW5

RW5
Name:	[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
Formula:	C18 H20 N4 O2
SMILES:	CC1CCN(C(C1)c1ccc(C)o1)C(=O)c1ncnc2[NH]ccc21
InChi:	InChI=1S/C18H20N4O2/c1-11-6-8-22(14(9-11)15-4-3-12(2)24-15)18(23)16-13-5-7-19-17(13)21-10-20-16/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,20,21)/t11-,14-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

RWC

RWC
Name:	(3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
Formula:	C21 H21 N3 O4
SMILES:	O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1CC(Cc2ccccc21)C(=O)O
InChi:	InChI=1S/C21H21N3O4/c25-19(13-5-7-16(8-6-13)22-21(28)23-17-9-10-17)24-12-15(20(26)27)11-14-3-1-2-4-18(14)24/h1-8,15,17H,9-12H2,(H,26,27)(H2,22,23,28)/t15-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

RWL

RWL
Name:	9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
Formula:	C9 H8 Cl N7 S
SMILES:	Clc1nc(Cn2cnc3c(N)nc(N)nc23)cs1
InChi:	InChI=1S/C9H8ClN7S/c10-8-14-4(2-18-8)1-17-3-13-5-6(11)15-9(12)16-7(5)17/h2-3H,1H2,(H4,11,12,15,16)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

RWQ

RWQ
Name:	[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
Formula:	C16 H17 F N4 O
SMILES:	Fc1ccc2c3c(ncnc3[NH]c2c1)N1CCCC(CO)C1
InChi:	InChI=1S/C16H17FN4O/c17-11-3-4-12-13(6-11)20-15-14(12)16(19-9-18-15)21-5-1-2-10(7-21)8-22/h3-4,6,9-10,22H,1-2,5,7-8H2,(H,18,19,20)/t10-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol

RXX

RXX
Name:	9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine
Formula:	C14 H13 N7 O S
SMILES:	Nc1nc(N)nc2c1ncn2Cc1csc(n1)c1oc(C)cc1
InChi:	InChI=1S/C14H13N7OS/c1-7-2-3-9(22-7)13-18-8(5-23-13)4-21-6-17-10-11(15)19-14(16)20-12(10)21/h2-3,5-6H,4H2,1H3,(H4,15,16,19,20)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine

RY6

RY6
Name:	(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C18 H17 N3 O5
SMILES:	NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:	InChI=1S/C18H17N3O5/c19-18(26)20-10-6-4-9(5-7-10)16(23)21-15-11-2-1-3-14(22)12(11)8-13(15)17(24)25/h1-7,13,15,22H,8H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-,15+/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

RYC

RYC
Name:	(1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C18 H17 N3 O5
SMILES:	NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:	InChI=1S/C18H17N3O5/c19-18(26)20-10-6-4-9(5-7-10)16(23)21-15-11-2-1-3-14(22)12(11)8-13(15)17(24)25/h1-7,13,15,22H,8H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-,15+/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

RYI

RYI
Name:	(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
Formula:	C14 H18 N4 O2 S
SMILES:	O=S1(=O)CCC2(CCCN(C2)c2ncnc3[NH]ccc32)C1
InChi:	InChI=1S/C14H18N4O2S/c19-21(20)7-4-14(9-21)3-1-6-18(8-14)13-11-2-5-15-12(11)16-10-17-13/h2,5,10H,1,3-4,6-9H2,(H,15,16,17)/t14-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione

RYQ

RYQ
Name:	9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
Formula:	C10 H11 N7 S
SMILES:	Cc1nc(Cn2cnc3c(N)nc(N)nc23)cs1
InChi:	InChI=1S/C10H11N7S/c1-5-14-6(3-18-5)2-17-4-13-7-8(11)15-10(12)16-9(7)17/h3-4H,2H2,1H3,(H4,11,12,15,16)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

RZ9

RZ9
Name:	5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
Formula:	C13 H14 N6 O2
SMILES:	O=C1NN=C(O1)C1CN(CCC1)c1ncnc2[NH]ccc21
InChi:	InChI=1S/C13H14N6O2/c20-13-18-17-12(21-13)8-2-1-5-19(6-8)11-9-3-4-14-10(9)15-7-16-11/h3-4,7-8H,1-2,5-6H2,(H,18,20)(H,14,15,16)/t8-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one

RZI

RZI
Name:	9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
Formula:	C12 H13 N7 S
SMILES:	Nc1nc(N)nc2c1ncn2Cc1csc(n1)C1CC1
InChi:	InChI=1S/C12H13N7S/c13-9-8-10(18-12(14)17-9)19(5-15-8)3-7-4-20-11(16-7)6-1-2-6/h4-6H,1-3H2,(H4,13,14,17,18)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

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