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8D1

8D1
Name:	5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide
Formula:	C18 H20 N6 O
SMILES:	C(NCc1c(OC)cccc1)(c3c(nn(c2cccc(C)c2)n3)N)=N
InChi:	InChI=1S/C18H20N6O/c1-12-6-5-8-14(10-12)24-22-16(18(20)23-24)17(19)21-11-13-7-3-4-9-15(13)25-2/h3-10H,11H2,1-2H3,(H2,19,21)(H2,20,23)
Definition date:	2017-01-19
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide

I73

I73
Name:	(3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
Formula:	C22 H30 N6 O
SMILES:	n2c(cc(NCc1ccccc1)n3ncc(c23)C(C)C)NCC4CCNCC4O
InChi:	InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
Definition date:	2014-02-28
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	(3S,4S)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol

I74

I74
Name:	(3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
Formula:	C22 H30 N6 O
SMILES:	n2c(cc(NCc1ccccc1)n3ncc(c23)C(C)C)NCC4CCNCC4O
InChi:	InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
Definition date:	2014-02-28
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	(3R,4R)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol

7KJ

7KJ
Name:	(7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:	C28 H28 N4 O3 S
SMILES:	COc1ccc(CN2C=Nc3sc4C[CH](CCc4c3C2=O)NCc5c(C)onc5C)c6ccccc16
InChi:	InChI=1S/C28H28N4O3S/c1-16-23(17(2)35-31-16)13-29-19-9-10-22-25(12-19)36-27-26(22)28(33)32(15-30-27)14-18-8-11-24(34-3)21-7-5-4-6-20(18)21/h4-8,11,15,19,29H,9-10,12-14H2,1-3H3/t19-/m1/s1
Definition date:	2016-11-04
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	(7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

65R

65R
Name:	2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
Formula:	C24 H28 N4 O2 S
SMILES:	c2c(OCCCC1CCNCC1)cccc2CC(=O)Nc3nc(cs3)c4ccncc4
InChi:	InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
Definition date:	2016-01-29
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide

6VN

6VN
Name:	2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
Formula:	C26 H33 N3 O2
SMILES:	C[CH]1C[CH](CC(C)(C)C1)n2c(Nc3ccc(cc3)C(C)C)nc4cc(ccc24)C(O)=O
InChi:	InChI=1S/C26H33N3O2/c1-16(2)18-6-9-20(10-7-18)27-25-28-22-13-19(24(30)31)8-11-23(22)29(25)21-12-17(3)14-26(4,5)15-21/h6-11,13,16-17,21H,12,14-15H2,1-5H3,(H,27,28)(H,30,31)/t17-,21+/m1/s1
Definition date:	2016-07-07
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

70P

70P
Name:	(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
Formula:	C18 H22 N4 O2
SMILES:	c1cccc(c1)C(C)Nc2nccc(n2)N3C(COC3=O)C(C)C
InChi:	InChI=1S/C18H22N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1
Definition date:	2016-08-08
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one

70Q

70Q
Name:	3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
Formula:	C24 H22 N4 O4 S
SMILES:	C2(C(Nc1cccc(S(=O)(=O)N(C)C)c1)=O)=NN(C(c3ccccc23)=O)Cc4ccccc4
InChi:	InChI=1S/C24H22N4O4S/c1-27(2)33(31,32)19-12-8-11-18(15-19)25-23(29)22-20-13-6-7-14-21(20)24(30)28(26-22)16-17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,25,29)
Definition date:	2016-08-08
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

73W

73W
Name:	5'-O-[(dithiophosphono)]cytidine
Formula:	C9 H14 N3 O6 P S2
SMILES:	O=C1N=C(N)C=CN1C2C(C(C(O2)COP(=S)(O)S)O)O
InChi:	InChI=1S/C9H14N3O6PS2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(18-8)3-17-19(16,20)21/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,20,21)/t4-,6-,7-,8-/m1/s1
Definition date:	2016-08-19
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	5'-O-[(dithiophosphono)]cytidine

7MV

7MV
Name:	N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide
Formula:	C23 H18 Cl F N2 O
SMILES:	C(c1ccccc1)NC(=O)c4ccc3c(ccn3Cc2cc(c(cc2)Cl)F)c4
InChi:	InChI=1S/C23H18ClFN2O/c24-20-8-6-17(12-21(20)25)15-27-11-10-18-13-19(7-9-22(18)27)23(28)26-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,26,28)
Definition date:	2016-11-16
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide

7WP

7WP
Name:	2,4-diaminopteridine-6-carbaldehyde
Formula:	C7 H6 N6 O
SMILES:	c12nc(C=O)cnc1nc(N)nc2N
InChi:	InChI=1S/C7H6N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1-2H,(H4,8,9,10,12,13)
Definition date:	2016-12-08
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	2,4-diaminopteridine-6-carbaldehyde

7WQ

7WQ
Name:	2-hydroxy-5-methoxybenzaldehyde
Formula:	C8 H8 O3
SMILES:	COc1cc(c(cc1)O)C=O
InChi:	InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3
Definition date:	2016-12-09
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	2-hydroxy-5-methoxybenzaldehyde

6QK

6QK
Name:	2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid
Formula:	C13 H11 Cl N2 O4 S
SMILES:	COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1
InChi:	InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
Definition date:	2016-05-24
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid

6QL

6QL
Name:	2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid
Formula:	C19 H18 N4 O8
SMILES:	COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(O)=O)n1
InChi:	InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)
Definition date:	2016-05-24
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid

6R5

6R5
Name:	methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate
Formula:	C12 H14 N4 O7 S2
SMILES:	COC(=O)c1csc(C)c1[S](=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O
InChi:	InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)
Definition date:	2016-05-27
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate

5VZ

5VZ
Name:	~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
Formula:	C26 H34 Cl N7 O2 S
SMILES:	CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2
InChi:	InChI=1S/C26H34ClN7O2S/c1-18-17-28-25(30-19-6-9-21(10-7-19)34-14-12-33(5)13-15-34)31-24(18)29-20-8-11-22(27)23(16-20)32-37(35,36)26(2,3)4/h6-11,16-17,32H,12-15H2,1-5H3,(H2,28,29,30,31)
Definition date:	2015-12-14
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide

5W0

5W0
Name:	~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
Formula:	C26 H34 F N7 O2 S
SMILES:	CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
InChi:	InChI=1S/C26H34FN7O2S/c1-18-17-28-25(30-20-9-10-23(22(27)16-20)34-13-11-33(5)12-14-34)31-24(18)29-19-7-6-8-21(15-19)32-37(35,36)26(2,3)4/h6-10,15-17,32H,11-14H2,1-5H3,(H2,28,29,30,31)
Definition date:	2015-12-14
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide

5W1

5W1
Name:	~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
Formula:	C26 H33 Cl F N7 O2 S
SMILES:	CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
InChi:	InChI=1S/C26H33ClFN7O2S/c1-17-16-29-25(31-18-7-9-23(21(28)14-18)35-12-10-34(5)11-13-35)32-24(17)30-19-6-8-20(27)22(15-19)33-38(36,37)26(2,3)4/h6-9,14-16,33H,10-13H2,1-5H3,(H2,29,30,31,32)
Definition date:	2015-12-14
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide

5W2

5W2
Name:	4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide
Formula:	C28 H35 Cl F N7 O3 S
SMILES:	CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
InChi:	InChI=1S/C28H35ClFN7O3S/c1-17-16-31-27(34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18)35-25(17)32-20-7-9-22(29)24(15-20)36-41(39,40)28(2,3)4/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35)
Definition date:	2015-12-14
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide

NH6

NH6
Name:	~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide
Formula:	C25 H27 Cl N2 O4 S2
SMILES:	Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)NCc4ccccc4)cc1
InChi:	InChI=1S/C25H27ClN2O4S2/c26-22-12-10-21(11-13-22)19-28(23-8-4-5-9-23)34(31,32)25-16-14-24(15-17-25)33(29,30)27-18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,27H,4-5,8-9,18-19H2
Definition date:	2016-12-06
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide

T7X

T7X
Name:	Phosphatidylinositol
Formula:	C47 H83 O13 P
SMILES:	C1(C(C(C(C(C1O)O)O)O)O)OP(OCC(OC(CCCC=[C@H]CC=[C@H]C[C@H]=CCC=CCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
InChi:	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11+,19-17+,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1
Definition date:	2016-02-02
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(2R)-1-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11E,14E)-icosa-5,8,11,14-tetraenoate

V98

V98
Name:	~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
Formula:	C31 H38 Cl N3 O4 S2
SMILES:	Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(CC4CCNCC4)Cc5ccccc5)cc1
InChi:	InChI=1S/C31H38ClN3O4S2/c32-28-12-10-26(11-13-28)24-35(29-8-4-5-9-29)41(38,39)31-16-14-30(15-17-31)40(36,37)34(22-25-6-2-1-3-7-25)23-27-18-20-33-21-19-27/h1-3,6-7,10-17,27,29,33H,4-5,8-9,18-24H2
Definition date:	2016-12-06
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide

RRQ

RRQ
Name:	4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid
Formula:	C33 H41 Cl N4 O6 S2
SMILES:	CNc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O
InChi:	InChI=1S/C33H41ClN4O6S2/c1-35-32-20-26(8-15-31(32)33(39)40)22-37(21-25-16-18-36-19-17-25)45(41,42)29-11-13-30(14-12-29)46(43,44)38(28-4-2-3-5-28)23-24-6-9-27(34)10-7-24/h6-15,20,25,28,35-36H,2-5,16-19,21-23H2,1H3,(H,39,40)
Definition date:	2016-12-06
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid

86J

86J
Name:	6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine
Formula:	C8 H8 F N3
SMILES:	c1(n2c(nc1C)ccc(F)c2)N
InChi:	InChI=1S/C8H8FN3/c1-5-8(10)12-4-6(9)2-3-7(12)11-5/h2-4H,10H2,1H3
Definition date:	2017-01-09
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine

89V

89V
Name:	(2S)-2,3-dihydroxy-3-methylbutanoic acid
Formula:	C5 H10 O4
SMILES:	OC(=O)C(O)C(C)(C)O
InChi:	InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m1/s1
Definition date:	2017-01-13
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(2S)-2,3-dihydroxy-3-methylbutanoic acid

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