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9DB

9DB
Name:	(2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide
Formula:	C22 H25 N7 O2
SMILES:	Cn1cc(cn1)c2[nH]c3cc(NC(=O)[CH](N)C4CCCCC4)cc5C(=O)NN=Cc2c35
InChi:	InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
Definition date:	2017-05-10
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	(2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide

9G1

9G1
Name:	[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]piperidin-4-yl]-tris(3-hydroxy-3-oxopropyl)phosphanium
Formula:	C30 H48 N7 O23 P4
SMILES:	NC(=O)[CH]1CN(CC[CH]1[P+](CCC(O)=O)(CCC(O)=O)CCC(O)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C30H47N7O23P4/c31-26-21-28(34-12-33-26)37(13-35-21)30-25(59-62(48,49)50)23(45)16(58-30)11-56-64(53,54)60-63(51,52)55-10-15-22(44)24(46)29(57-15)36-5-1-17(14(9-36)27(32)47)61(6-2-18(38)39,7-3-19(40)41)8-4-20(42)43/h12-17,22-25,29-30,44-46H,1-11H2,(H10-,31,32,33,34,38,39,40,41,42,43,47,48,49,50,51,52,53,54)/p+1/t14-,15+,16+,17-,22+,23+,24+,25+,29+,30+/m0/s1
Definition date:	2017-05-09
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]piperidin-4-yl]-tris(3-hydroxy-3-oxopropyl)phosphanium

9JS

9JS
Name:	4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide
Formula:	C17 H15 N5 O3 S
SMILES:	c1c(O)c(ccc1NC=3C(C(Nc2ccc(C(=O)N)cc2)=NSN=3)=O)C
InChi:	InChI=1S/C17H15N5O3S/c1-9-2-5-12(8-13(9)23)20-17-14(24)16(21-26-22-17)19-11-6-3-10(4-7-11)15(18)25/h2-8,23H,1H3,(H2,18,25)(H,19,21)(H,20,22)
Definition date:	2017-05-16
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide

Q9Y

Q9Y
Name:	~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide
Formula:	C9 H16 N4 O2
SMILES:	CNC(=O)c1n(CCC(C)C)nnc1O
InChi:	InChI=1S/C9H16N4O2/c1-6(2)4-5-13-7(8(14)10-3)9(15)11-12-13/h6,15H,4-5H2,1-3H3,(H,10,14)
Definition date:	2016-12-25
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide

Q9Z

Q9Z
Name:	3-(3-methylbutyl)-4~{H}-1,2,3-triazol-5-one
Formula:	C7 H13 N3 O
SMILES:	CC(C)CCN1CC(=O)N=N1
InChi:	InChI=1S/C7H13N3O/c1-6(2)3-4-10-5-7(11)8-9-10/h6H,3-5H2,1-2H3
Definition date:	2016-12-25
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	3-(3-methylbutyl)-4~{H}-1,2,3-triazol-5-one

KB1

KB1
Name:	5'-{[(3S)-3-amino-3-carboxypropyl][(4-fluorophenyl)methyl]amino}-5'-deoxyadenosine
Formula:	C21 H26 F N7 O5
SMILES:	Nc1ncnc2n(cnc12)C3OC(C(C3O)O)CN(Cc4ccc(cc4)F)CCC(N)C(O)=O
InChi:	InChI=1S/C21H26FN7O5/c22-12-3-1-11(2-4-12)7-28(6-5-13(23)21(32)33)8-14-16(30)17(31)20(34-14)29-10-27-15-18(24)25-9-26-19(15)29/h1-4,9-10,13-14,16-17,20,30-31H,5-8,23H2,(H,32,33)(H2,24,25,26)/t13-,14+,16+,17+,20+/m0/s1
Definition date:	2017-02-09
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl][(4-fluorophenyl)methyl]amino}-5'-deoxyadenosine

R38

R38
Name:	(2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid
Formula:	C15 H18 N2 O3 S
SMILES:	C[CH](CS)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(O)=O
InChi:	InChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9-,13-/m1/s1
Definition date:	2017-02-12
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid

R59

R59
Name:	(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid
Formula:	C15 H18 N2 O3 S
SMILES:	C[CH](CS)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(O)=O
InChi:	InChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9-,13+/m1/s1
Definition date:	2017-02-12
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid

6GG

6GG
Name:	4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid
Formula:	C35 H33 Cl2 F N4 O5
SMILES:	O=C(O)CCC(NCCCCCCOC(c2nc1cc(Cl)ccc1c2c4n(Cc3ccc(Cl)cc3)cnc4c5ccc(F)cc5)=O)=O
InChi:	InChI=1S/C35H33Cl2FN4O5/c36-24-9-5-22(6-10-24)20-42-21-40-32(23-7-12-26(38)13-8-23)34(42)31-27-14-11-25(37)19-28(27)41-33(31)35(46)47-18-4-2-1-3-17-39-29(43)15-16-30(44)45/h5-14,19,21,41H,1-4,15-18,20H2,(H,39,43)(H,44,45)
Definition date:	2016-04-06
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid

6NU

6NU
Name:	(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
Formula:	C19 H19 F2 N5 O2
SMILES:	CC1(CCC1)[CH](CC(O)=O)Nc2nc(ncc2F)c3c[nH]c4ncc(F)cc34
InChi:	InChI=1S/C19H19F2N5O2/c1-19(3-2-4-19)14(6-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16/h5,7-9,14H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1
Definition date:	2016-05-11
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid

6OL

6OL
Name:	methylarsonous acid
Formula:	C H5 As O2
SMILES:	C[As](O)O
InChi:	InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3
Definition date:	2016-05-13
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	methylarsonous acid

7WR

7WR
Name:	3-methoxy-4,5-bis(oxidanyl)benzoic acid
Formula:	C8 H8 O5
SMILES:	COc1cc(cc(O)c1O)C(O)=O
InChi:	InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
Definition date:	2017-01-30
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	3-methoxy-4,5-bis(oxidanyl)benzoic acid

84J

84J
Name:	[(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid
Formula:	C17 H17 Br N3 O5 P
SMILES:	C(c1ccc(Br)cc1)(C)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
InChi:	InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17+/m0/s1
Definition date:	2016-12-23
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	[(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid

85V

85V
Name:	1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol
Formula:	C23 H23 Cl N2 O5
SMILES:	c6c(C1(CO)CC1)ccc(c2c(cc3c(c2)nc(n3)OC5C4C(C(CO4)O)OC5)Cl)c6
InChi:	InChI=1S/C23H23ClN2O5/c24-15-8-17-16(7-14(15)12-1-3-13(4-2-12)23(11-27)5-6-23)25-22(26-17)31-19-10-30-20-18(28)9-29-21(19)20/h1-4,7-8,18-21,27-28H,5-6,9-11H2,(H,25,26)/t18-,19-,20-,21-/m1/s1
Definition date:	2017-01-06
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol

89A

89A
Name:	2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide
Formula:	C14 H23 N3 O7
SMILES:	C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1NC(C)=O)C(N)=O
InChi:	InChI=1S/C14H23N3O7/c1-5(12(15)20)16-13(21)6(2)23-11-9(17-7(3)18)14-22-4-8(24-14)10(11)19/h5-6,8-11,14,19H,4H2,1-3H3,(H2,15,20)(H,16,21)(H,17,18)/t5-,6+,8+,9+,10+,11+,14+/m0/s1
Definition date:	2016-04-30
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide

8D7

8D7
Name:	(1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
Formula:	C17 H29 N O2
SMILES:	c1c(cccc1C(O)CCN)OCC(CCC)CCC
InChi:	InChI=1S/C17H29NO2/c1-3-6-14(7-4-2)13-20-16-9-5-8-15(12-16)17(19)10-11-18/h5,8-9,12,14,17,19H,3-4,6-7,10-11,13,18H2,1-2H3/t17-/m1/s1
Definition date:	2017-01-24
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol

8E4

8E4
Name:	(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol
Formula:	C16 H27 N O3
SMILES:	C(CC(CCO)COc1cccc(c1)C(CCN)O)C
InChi:	InChI=1S/C16H27NO3/c1-2-4-13(8-10-18)12-20-15-6-3-5-14(11-15)16(19)7-9-17/h3,5-6,11,13,16,18-19H,2,4,7-10,12,17H2,1H3/t13-,16+/m0/s1
Definition date:	2017-01-26
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol

8FV

8FV
Name:	7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole
Formula:	C26 H21 N5 O2
SMILES:	Cc6c(c3c(OC)cc2c1c(nc(nc1nc2c3)C)c5ccnc4ccccc45)c(C)no6
InChi:	InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)
Definition date:	2017-02-02
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole

8GN

8GN
Name:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide
Formula:	C24 H29 N9 O
SMILES:	CN(C)[CH]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O
InChi:	InChI=1S/C24H29N9O/c1-15(34)27-20-10-18(6-7-21(20)32-9-8-19(14-32)31(2)3)28-22-11-23(29-17-4-5-17)33-24(30-22)16(12-25)13-26-33/h6-7,10-11,13,17,19,29H,4-5,8-9,14H2,1-3H3,(H,27,34)(H,28,30)/t19-/m1/s1
Definition date:	2017-02-06
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide

8GQ

8GQ
Name:	pyrazolo-pyrimidine macrocycle
Formula:	C25 H25 N7 O4
SMILES:	OC[CH]1C[CH]2C[N]1c3cc(Nc4cc5CCC(=O)Nc5c(OCC=CCO2)c4)n6ncc(C#N)c6n3
InChi:	InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1
Definition date:	2017-02-06
Last modified:	2017-05-12
Release date:	2017-05-17

8HH

8HH
Name:	~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C13 H13 N5
SMILES:	CCNc1cc(nc2ccnn12)c3cccnc3
InChi:	InChI=1S/C13H13N5/c1-2-15-13-8-11(10-4-3-6-14-9-10)17-12-5-7-16-18(12)13/h3-9,15H,2H2,1H3
Definition date:	2017-02-07
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine

8HN

8HN
Name:	2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid
Formula:	C22 H21 N7 O3
SMILES:	OC(=O)C[CH]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2
InChi:	InChI=1S/C22H21N7O3/c23-11-14-12-24-29-19(25-15-4-5-17-13(8-15)3-6-20(30)26-17)10-18(27-22(14)29)28-7-1-2-16(28)9-21(31)32/h4-5,8,10,12,16,25H,1-3,6-7,9H2,(H,26,30)(H,31,32)/t16-/m0/s1
Definition date:	2017-02-07
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid

8NN

8NN
Name:	(1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan
Formula:	C21 H16 Cl N3 O4
SMILES:	OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
InChi:	InChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m0/s1
Definition date:	2017-02-13
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(2~{S})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid

8OZ

8OZ
Name:	2-Phenylacrylic acid
Formula:	C9 H8 O2
SMILES:	OC(=O)C(=C)c1ccccc1
InChi:	InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)
Definition date:	2017-02-15
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	2-phenylprop-2-enoic acid

8QV

8QV
Name:	(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
Formula:	C27 H22 N4 O3
SMILES:	C=1COCCC=1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)c6cncc(c6)C#CC
InChi:	InChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-21(11-19)27(16-33-26(28)31-27)22-12-23(30-15-25(22)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1
Definition date:	2017-03-02
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine

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