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M92

M92
Name:	2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide
Formula:	C21 H31 N7 O
SMILES:	CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1)C(C)C
InChi:	InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
Definition date:	2019-10-08
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide

M4J

M4J
Name:	N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
Formula:	C26 H19 F3 N4 O
SMILES:	c5cc4c3c(cc(c2n(c1ccc(NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5
InChi:	InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
Definition date:	2019-03-22
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide

NJS

NJS
Name:	Itaconyl coenzyme A
Formula:	C26 H42 N7 O19 P3 S
SMILES:	C/C(C(=O)O)=C/C(=O)SCCNC(O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
InChi:	InChI=1S/C26H42N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14-15,18-20,24,28,34,36-37H,4-7,9-10H2,1-3H3,(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8-/t14-,15+,18-,19-,20+,24-/m1/s1
Definition date:	2019-05-14
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	5'-O-[(S)-{[(S)-[(3R)-4-({(3S)-3-[(2-{[(2Z)-3-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-hydroxypropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)

OKM

OKM
Name:	4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol
Formula:	C8 H15 N5 O
SMILES:	CC(Nc1nc(nc(NCC)n1)O)C
InChi:	InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
Definition date:	2019-06-26
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol

Q5D

Q5D
Name:	4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
Formula:	C16 H14 N2 O S
SMILES:	c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N
InChi:	InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2
Definition date:	2019-09-23
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide

Q5G

Q5G
Name:	3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
Formula:	C14 H16 N2 O5 S
SMILES:	C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O
InChi:	InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1
Definition date:	2019-09-23
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid

Q5M

Q5M
Name:	4-(naphthalen-1-yl)-4-oxobutanoic acid
Formula:	C14 H12 O3
SMILES:	c1(C(CCC(O)=O)=O)cccc2c1cccc2
InChi:	InChI=1S/C14H12O3/c15-13(8-9-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,17)
Definition date:	2019-09-23
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	4-(naphthalen-1-yl)-4-oxobutanoic acid

D8C

D8C
Name:	N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
Formula:	C26 H29 Cl N4 O5 S
SMILES:	CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C
InChi:	InChI=1S/C26H29ClN4O5S/c1-16-23(30-12-10-29(2)11-13-30)7-5-19-18-8-9-31(15-20(18)26(33)36-24(16)19)25(32)17-4-6-22(21(27)14-17)28-37(3,34)35/h4-7,14,28H,8-13,15H2,1-3H3
Definition date:	2019-07-17
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	~{N}-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide

DN9

DN9
Name:	(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
Formula:	C16 H24 N3 O11 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(CNCCNC(=O)C[C](O)(CC(O)=O)C(O)=O)c1O
InChi:	InChI=1S/C16H24N3O11P/c1-9-14(23)11(10(6-19-9)8-30-31(27,28)29)7-17-2-3-18-12(20)4-16(26,15(24)25)5-13(21)22/h6,17,23,26H,2-5,7-8H2,1H3,(H,18,20)(H,21,22)(H,24,25)(H2,27,28,29)/t16-/m0/s1
Definition date:	2019-08-16
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid

PJM

PJM
Name:	N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
Formula:	C36 H23 Cl F3 N7 O2
SMILES:	c1(ncncc1F)c2cc(F)cc(c2)c3oc(nn3)c4ccc(cc4)C(=O)NC(Cn5ccnc5)c6c(Cl)cc(cc6)c7ccc(F)cc7
InChi:	InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1
Definition date:	2019-08-09
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide

XCI

XCI
Name:	[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid
Formula:	C10 H15 N2 O6 P Se
SMILES:	CC1=CN([CH]2C[CH](O)[CH](C[Se]P(O)O)O2)C(=O)NC1=O
InChi:	InChI=1S/C10H15N2O6PSe/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-20-19(16)17/h3,6-8,13,16-17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1
Definition date:	2019-07-05
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid

YF7

YF7
Name:	[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
Formula:	C21 H18 Cl F N3 O3 P S
SMILES:	c1c(Cl)c(C)ccc1c2sc3c(c2)c(ncn3)NC(Cc4cccc(c4)F)P(O)(O)=O
InChi:	InChI=1S/C21H18ClFN3O3PS/c1-12-5-6-14(9-17(12)22)18-10-16-20(24-11-25-21(16)31-18)26-19(30(27,28)29)8-13-3-2-4-15(23)7-13/h2-7,9-11,19H,8H2,1H3,(H,24,25,26)(H2,27,28,29)/t19-/m0/s1
Definition date:	2018-11-29
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid

KWN

KWN
Name:	(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
Formula:	C21 H21 F3 N4 O2
SMILES:	C[CH]1CC[CH](C)[CH]([CH]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O
InChi:	InChI=1S/C21H21F3N4O2/c1-9-3-4-10(2)17(16(9)21(29)30)27-20-15(24)8-26-19(28-20)13-7-25-18-12(13)5-11(22)6-14(18)23/h5-10,16-17,25H,3-4H2,1-2H3,(H,29,30)(H,26,27,28)/t9-,10+,16+,17+/m1/s1
Definition date:	2019-07-02
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid

L6P

L6P
Name:	1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid
Formula:	C19 H22 N2 O3
SMILES:	c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3
InChi:	InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24)
Definition date:	2019-02-07
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid

L8S

L8S
Name:	9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
Formula:	C10 H15 N4 O14 P3 S
SMILES:	N2C(Nc1n(cnc1C2=O)C3C(O)C(O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)O3)=O
InChi:	InChI=1S/C10H15N4O14P3S/c15-5-3(1-25-29(19,20)27-30(21,22)28-31(23,24)32)26-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H2,12,13,17,18)/t3-,5-,6+,9+/m0/s1
Definition date:	2019-02-14
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione

LD9

LD9
Name:	[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
Formula:	C16 H13 N O3
SMILES:	C(O)(Cc2coc3cc(Nc1ccccc1)ccc23)=O
InChi:	InChI=1S/C16H13NO3/c18-16(19)8-11-10-20-15-9-13(6-7-14(11)15)17-12-4-2-1-3-5-12/h1-7,9-10,17H,8H2,(H,18,19)
Definition date:	2019-07-02
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	[6-(phenylamino)-1-benzofuran-3-yl]acetic acid

JWK

JWK
Name:	2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
Formula:	C16 H15 F N4 O
SMILES:	CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3
InChi:	InChI=1S/C16H15FN4O/c1-16(2,22)11-8-20-15(18)14-10(11)3-4-12(21-14)9-5-6-19-13(17)7-9/h3-8,22H,1-2H3,(H2,18,20)
Definition date:	2019-04-05
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol

K7A

K7A
Name:	5-hydroxypyrazine-2,3-dicarboxylic acid
Formula:	C6 H4 N2 O5
SMILES:	c1(c(C(O)=O)ncc(n1)O)C(O)=O
InChi:	InChI=1S/C6H4N2O5/c9-2-1-7-3(5(10)11)4(8-2)6(12)13/h1H,(H,8,9)(H,10,11)(H,12,13)
Definition date:	2018-11-05
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	5-hydroxypyrazine-2,3-dicarboxylic acid

K7D

K7D
Name:	4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
Formula:	C16 H11 N O3
SMILES:	c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3
InChi:	InChI=1S/C16H11NO3/c18-15-12-8-4-7-11(10-5-2-1-3-6-10)14(12)17-9-13(15)16(19)20/h1-9H,(H,17,18)(H,19,20)
Definition date:	2018-11-05
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid

KF7

KF7
Name:	[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Formula:	C21 H20 N3 O3 P S
SMILES:	OP(C(Nc3c2cc(c1ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O
InChi:	InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m0/s1
Definition date:	2018-11-29
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid

KFA

KFA
Name:	[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Formula:	C21 H20 N3 O3 P S
SMILES:	c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4)P(O)(O)=O
InChi:	InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1
Definition date:	2018-11-29
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid

QFV

QFV
Name:	2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
Formula:	C31 H29 Cl N6 O3 S
SMILES:	c6c1c(cccc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)c(C)c6
InChi:	InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1
Definition date:	2019-10-24
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide

HVN

HVN
Name:	3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
Formula:	C28 H31 N3 O3
SMILES:	Cn1nc(C)c(c1C)c2cccc3c(CCCO[CH]4CCCc5ccccc45)c([nH]c23)C(O)=O
InChi:	InChI=1S/C28H31N3O3/c1-17-25(18(2)31(3)30-17)23-13-7-12-21-22(27(28(32)33)29-26(21)23)14-8-16-34-24-15-6-10-19-9-4-5-11-20(19)24/h4-5,7,9,11-13,24,29H,6,8,10,14-16H2,1-3H3,(H,32,33)/t24-/m1/s1
Definition date:	2018-12-20
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid

M8K

M8K
Name:	4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide
Formula:	C21 H21 N5 O
SMILES:	O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N
InChi:	InChI=1S/C21H21N5O/c22-13-15-4-6-16(7-5-15)21(27)23-17-8-9-18-19(12-17)25-20(24-18)14-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,14H2,(H,23,27)(H,24,25)
Definition date:	2019-10-04
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide

OR4

OR4
Name:	[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid
Formula:	C17 H14 O4
SMILES:	C(O)(Cc1c3c(oc1)cc(OCc2ccccc2)cc3)=O
InChi:	InChI=1S/C17H14O4/c18-17(19)8-13-11-21-16-9-14(6-7-15(13)16)20-10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)
Definition date:	2019-07-02
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid

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