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868

868
Name:	S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropanethioate
Formula:	C14 H28 N3 O8 P S
SMILES:	C[CH](N)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C14H28N3O8PS/c1-9(15)13(21)27-7-6-16-10(18)4-5-17-12(20)11(19)14(2,3)8-25-26(22,23)24/h9,11,19H,4-8,15H2,1-3H3,(H,16,18)(H,17,20)(H2,22,23,24)/t9-,11-/m1/s1
Definition date:	2022-03-02
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-azanylpropanethioate

QLF

QLF
Name:	(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C19 H19 N3 O4
SMILES:	O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:	InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m0/s1
Definition date:	2022-06-14
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

QLU

QLU
Name:	(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C19 H19 N3 O4
SMILES:	O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:	InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m1/s1
Definition date:	2022-06-14
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

2QI

2QI
Name:	calcitroic acid
Formula:	C23 H34 O4
SMILES:	C[CH](CC(O)=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1
Synonyms:	(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid
Definition date:	2021-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid

KKU

KKU
Name:	4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine
Formula:	C10 H17 N3
SMILES:	Cc1cc(CCCNC)nc(N)c1
InChi:	InChI=1S/C10H17N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,3-5H2,1-2H3,(H2,11,13)
Definition date:	2022-02-04
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine

KL0

KL0
Name:	6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine
Formula:	C11 H19 N3
SMILES:	Cc1cc(CCCN(C)C)nc(N)c1
InChi:	InChI=1S/C11H19N3/c1-9-7-10(13-11(12)8-9)5-4-6-14(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13)
Definition date:	2022-02-04
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine

KMI

KMI
Name:	4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
Formula:	C14 H17 N3
SMILES:	Cc1cc(nc(N)c1)c1cccc(CNC)c1
InChi:	InChI=1S/C14H17N3/c1-10-6-13(17-14(15)7-10)12-5-3-4-11(8-12)9-16-2/h3-8,16H,9H2,1-2H3,(H2,15,17)
Definition date:	2022-02-04
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine

KMR

KMR
Name:	4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
Formula:	C14 H24 N4
SMILES:	Cc1cc(CCCN2CCN(C)CC2)nc(N)c1
InChi:	InChI=1S/C14H24N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,3-9H2,1-2H3,(H2,15,16)
Definition date:	2022-02-07
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine

7IB

7IB
Name:	8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid
Formula:	C14 H14 N2 O4
SMILES:	Nc1ccc(CCCC(O)=O)c2ccc(nc12)C(O)=O
InChi:	InChI=1S/C14H14N2O4/c15-10-6-4-8(2-1-3-12(17)18)9-5-7-11(14(19)20)16-13(9)10/h4-7H,1-3,15H2,(H,17,18)(H,19,20)
Definition date:	2021-08-05
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid

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

59O

59O
Name:	methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Formula:	C22 H22 Cl N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(Cl)cc1[N+]([O-])=O
InChi:	InChI=1S/C22H22ClNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside

5A4

5A4
Name:	methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Formula:	C22 H22 F N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(F)cc1[N+]([O-])=O
InChi:	InChI=1S/C22H22FNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside

5BI

5BI
Name:	methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside
Formula:	C23 H22 F3 N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F
InChi:	InChI=1S/C23H22F3NO10/c1-11-3-5-12(6-4-11)20(30)36-18-17(29)16(10-28)35-22(34-2)19(18)37-21(31)14-8-7-13(23(24,25)26)9-15(14)27(32)33/h3-9,16-19,22,28-29H,10H2,1-2H3/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-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside

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

K7U

K7U
Name:	6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
Formula:	C12 H13 F2 N3
SMILES:	Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1
InChi:	InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)
Definition date:	2022-02-03
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine

K8F

K8F
Name:	6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
Formula:	C12 H17 F2 N3
SMILES:	Cc1cc(nc(N)c1)CCCN1CC(F)(F)C1
InChi:	InChI=1S/C12H17F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,2-4,7-8H2,1H3,(H2,15,16)
Definition date:	2022-02-03
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine

K8O

K8O
Name:	6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
Formula:	C14 H17 F2 N3
SMILES:	Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1
InChi:	InChI=1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)
Definition date:	2022-02-03
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine

K90

K90
Name:	4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
Formula:	C14 H20 N4
SMILES:	Cc1cc(C#CCN2CCN(C)CC2)nc(N)c1
InChi:	InChI=1S/C14H20N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,5-9H2,1-2H3,(H2,15,16)
Definition date:	2022-02-03
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine

K9C

K9C
Name:	4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
Formula:	C10 H13 N3
SMILES:	Cc1cc(C#CCNC)nc(N)c1
InChi:	InChI=1S/C10H13N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,5H2,1-2H3,(H2,11,13)
Definition date:	2022-02-03
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-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

S5F

S5F
Name:	6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one
Formula:	C14 H17 Cl N6 O
SMILES:	ClC1=CC(=NC(=O)N1)N1CC(Cn2cnnc2)C2(CCC2)C1
InChi:	InChI=1S/C14H17ClN6O/c15-11-4-12(19-13(22)18-11)21-6-10(5-20-8-16-17-9-20)14(7-21)2-1-3-14/h4,8-10H,1-3,5-7H2,(H,18,19,22)/t10-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one

S5O

S5O
Name:	(1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid
Formula:	C14 H17 N5 O2
SMILES:	O=C(O)C1CC2CCC1CN(C2)c1ncnc2nc[NH]c21
InChi:	InChI=1S/C14H17N5O2/c20-14(21)10-3-8-1-2-9(10)5-19(4-8)13-11-12(16-6-15-11)17-7-18-13/h6-10H,1-5H2,(H,20,21)(H,15,16,17,18)/t8-,9-,10-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid

S5U

S5U
Name:	4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid
Formula:	C12 H14 N4 O3
SMILES:	O=C(O)CCCN(C)C(=O)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C12H14N4O3/c1-16(6-2-3-9(17)18)12(19)10-8-4-5-13-11(8)15-7-14-10/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H,13,14,15)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid

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