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6HH

6HH
Name:	1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid
Formula:	C23 H21 Cl N2 O2
SMILES:	c4c(C1(CCCC1)C(=O)O)ccc(c2cc(c(N)nc2)c3ccc(cc3)Cl)c4
InChi:	InChI=1S/C23H21ClN2O2/c24-19-9-5-16(6-10-19)20-13-17(14-26-21(20)25)15-3-7-18(8-4-15)23(22(27)28)11-1-2-12-23/h3-10,13-14H,1-2,11-12H2,(H2,25,26)(H,27,28)
Definition date:	2016-04-11
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid

7VO

7VO
Name:	(2S,3S)-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid
Formula:	C14 H23 N2 O7 P
SMILES:	CC[CH](C)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12-/m0/s1
Definition date:	2017-01-19
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	(2~{S},3~{S})-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid

8EQ

8EQ
Name:	3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
Formula:	C12 H12 Cl N O5
SMILES:	CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
InChi:	InChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16)
Definition date:	2017-01-31
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

OK1

OK1
Name:	3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
Formula:	C15 H16 Cl N O5
SMILES:	OC(=O)CCN1C(=O)Oc2cc(OCC3CCC3)c(Cl)cc12
InChi:	InChI=1S/C15H16ClNO5/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19/h6-7,9H,1-5,8H2,(H,18,19)
Definition date:	2017-01-31
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	3-[5-chloranyl-6-(cyclobutylmethoxy)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic acid

8X2

8X2
Name:	2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Formula:	C22 H25 N7 O
SMILES:	CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4[nH]c5CCNC(=O)c5c4)cc2
InChi:	InChI=1S/C22H25N7O/c1-28-10-12-29(13-11-28)16-4-2-15(3-5-16)25-22-24-9-7-19(27-22)20-14-17-18(26-20)6-8-23-21(17)30/h2-5,7,9,14,26H,6,8,10-13H2,1H3,(H,23,30)(H,24,25,27)
Definition date:	2017-03-21
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

8X5

8X5
Name:	2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
Formula:	C23 H25 N5 O2
SMILES:	O=C1N(CCc2[nH]c(cc12)c3ccnc(NC4CCOCC4)n3)Cc5ccccc5
InChi:	InChI=1S/C23H25N5O2/c29-22-18-14-21(20-6-10-24-23(27-20)25-17-8-12-30-13-9-17)26-19(18)7-11-28(22)15-16-4-2-1-3-5-16/h1-6,10,14,17,26H,7-9,11-13,15H2,(H,24,25,27)
Definition date:	2017-03-21
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

8XB

8XB
Name:	(6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
Formula:	C20 H25 N7 O2
SMILES:	COCCN1[CH](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C
InChi:	InChI=1S/C20H25N7O2/c1-12-11-21-20(24-17-5-6-22-26(17)3)25-18(12)16-10-14-15(23-16)9-13(2)27(19(14)28)7-8-29-4/h5-6,10-11,13,23H,7-9H2,1-4H3,(H,21,24,25)/t13-/m1/s1
Definition date:	2017-03-21
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	(6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

8XE

8XE
Name:	5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
Formula:	C18 H21 N7 O2
SMILES:	COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3
InChi:	InChI=1S/C18H21N7O2/c1-24-16(4-7-20-24)23-18-19-6-3-14(22-18)15-11-12-13(21-15)5-8-25(17(12)26)9-10-27-2/h3-4,6-7,11,21H,5,8-10H2,1-2H3,(H,19,22,23)
Definition date:	2017-03-21
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

8XH

8XH
Name:	5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
Formula:	C19 H25 N5 O3
SMILES:	COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(NC4CCOCC4)n3
InChi:	InChI=1S/C19H25N5O3/c1-26-11-8-24-7-3-15-14(18(24)25)12-17(22-15)16-2-6-20-19(23-16)21-13-4-9-27-10-5-13/h2,6,12-13,22H,3-5,7-11H2,1H3,(H,20,21,23)
Definition date:	2017-03-21
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

8XK

8XK
Name:	5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
Formula:	C19 H23 N7 O2
SMILES:	COCCN1CCc2n(C)c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3
InChi:	InChI=1S/C19H23N7O2/c1-24-15-6-9-26(10-11-28-3)18(27)13(15)12-16(24)14-4-7-20-19(22-14)23-17-5-8-21-25(17)2/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,20,22,23)
Definition date:	2017-03-22
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one

8XN

8XN
Name:	(6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
Formula:	C20 H25 N7 O2
SMILES:	COCCN1[CH](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C
InChi:	InChI=1S/C20H25N7O2/c1-12-11-21-20(24-17-5-6-22-26(17)3)25-18(12)16-10-14-15(23-16)9-13(2)27(19(14)28)7-8-29-4/h5-6,10-11,13,23H,7-9H2,1-4H3,(H,21,24,25)/t13-/m0/s1
Definition date:	2017-03-22
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	(6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

92N

92N
Name:	4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde
Formula:	C14 H11 B O4
SMILES:	OB1OCc2cc(Oc3ccc(C=O)cc3)ccc12
InChi:	InChI=1S/C14H11BO4/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-8,17H,9H2
Definition date:	2017-04-10
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde

8M7

8M7
Name:	N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide
Formula:	C19 H27 N3 O7
SMILES:	C(C)C(CC)C(NC1C(C(O)C(CO)OC/1=N/OC(Nc2ccccc2)=O)O)=O
InChi:	InChI=1S/C19H27N3O7/c1-3-11(4-2)17(26)21-14-16(25)15(24)13(10-23)28-18(14)22-29-19(27)20-12-8-6-5-7-9-12/h5-9,11,13-16,23-25H,3-4,10H2,1-2H3,(H,20,27)(H,21,26)/b22-18-/t13-,14-,15-,16-/m1/s1
Definition date:	2017-02-16
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide (non-preferred name)

8MP

8MP
Name:	N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide
Formula:	C10 H20 N2 O4
SMILES:	C(C(NC1CNCC(C(C1O)O)O)=O)CC
InChi:	InChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-5-7(13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7-,9+,10+/m0/s1
Definition date:	2017-02-17
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide

8QB

8QB
Name:	7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one
Formula:	C16 H19 N5 O2
SMILES:	O=C1NCCn2cc(cc12)c3ccnc(NC4CCOCC4)n3
InChi:	InChI=1S/C16H19N5O2/c22-15-14-9-11(10-21(14)6-5-17-15)13-1-4-18-16(20-13)19-12-2-7-23-8-3-12/h1,4,9-10,12H,2-3,5-8H2,(H,17,22)(H,18,19,20)
Definition date:	2017-02-24
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one

I53

I53
Name:	2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol
Formula:	C21 H23 Cl2 N5 O
SMILES:	OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc(Cl)cc14
InChi:	InChI=1S/C21H23Cl2N5O/c22-14-10-17(23)16-12-15(28(8-9-29)20(16)11-14)13-24-6-3-7-25-21-26-18-4-1-2-5-19(18)27-21/h1-2,4-5,10-12,24,29H,3,6-9,13H2,(H2,25,26,27)
Definition date:	2015-10-23
Last modified:	2017-04-07
Release date:	2017-04-12
Identifier:	2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol

6ZL

6ZL
Name:	2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
Formula:	C43 H80 O22
SMILES:	C(CCCC(COC1C(C(C(C(O1)CO)OC2OC(CO)C(O)C(O)C2O)O)O)(COC3C(C(C(C(O3)CO)OC4OC(CO)C(O)C(O)C4O)O)O)CCCCCCCC)CCCC
InChi:	InChI=1S/C43H80O22/c1-3-5-7-9-11-13-15-43(16-14-12-10-8-6-4-2,21-58-39-35(56)31(52)37(25(19-46)62-39)64-41-33(54)29(50)27(48)23(17-44)60-41)22-59-40-36(57)32(53)38(26(20-47)63-40)65-42-34(55)30(51)28(49)24(18-45)61-42/h23-42,44-57H,3-22H2,1-2H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
Definition date:	2016-08-01
Last modified:	2017-04-07
Release date:	2017-04-12
Identifier:	2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside

70G

70G
Name:	3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
Formula:	C14 H18 O2
SMILES:	C(C(O)=O)CC2c1c(C)cccc1CCC2
InChi:	InChI=1S/C14H18O2/c1-10-4-2-5-11-6-3-7-12(14(10)11)8-9-13(15)16/h2,4-5,12H,3,6-9H2,1H3,(H,15,16)/t12-/m1/s1
Definition date:	2016-08-05
Last modified:	2017-04-07
Release date:	2017-04-12
Identifier:	3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

70H

70H
Name:	(3E)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid
Formula:	C15 H14 O2
SMILES:	[C@H](CC(O)=O)=Cc2c1c(C)cccc1ccc2
InChi:	InChI=1S/C15H14O2/c1-11-5-2-6-12-7-3-8-13(15(11)12)9-4-10-14(16)17/h2-9H,10H2,1H3,(H,16,17)/b9-4+
Definition date:	2016-08-05
Last modified:	2017-04-07
Release date:	2017-04-12
Identifier:	(3E)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid

73U

73U
Name:	5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
Formula:	C16 H17 N3 O3 S
SMILES:	c1cc(ccc1NC)c3ccc(c(N2S(NC(=O)C2)(=O)=O)c3)C
InChi:	InChI=1S/C16H17N3O3S/c1-11-3-4-13(12-5-7-14(17-2)8-6-12)9-15(11)19-10-16(20)18-23(19,21)22/h3-9,17H,10H2,1-2H3,(H,18,20)
Definition date:	2016-08-19
Last modified:	2017-04-07
Release date:	2017-04-12
Identifier:	5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione

74Q

74Q
Name:	3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
Formula:	C22 H19 N9
SMILES:	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5nnc6ccccc56
InChi:	InChI=1S/C22H19N9/c1-30-21(22(11-12-22)14-7-3-2-4-8-14)26-19(28-30)16-13-24-18(23)20(25-16)31-17-10-6-5-9-15(17)27-29-31/h2-10,13H,11-12H2,1H3,(H2,23,24)
Definition date:	2016-08-24
Last modified:	2017-04-07
Release date:	2017-04-12
Identifier:	3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine

7M6

7M6
Name:	7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
Formula:	C9 H10 Cl F N2 O2 S
SMILES:	FCCN1CN[S](=O)(=O)c2cc(Cl)ccc12
InChi:	InChI=1S/C9H10ClFN2O2S/c10-7-1-2-8-9(5-7)16(14,15)12-6-13(8)4-3-11/h1-2,5,12H,3-4,6H2
Definition date:	2016-11-18
Last modified:	2017-04-07
Release date:	2017-04-12
Identifier:	7-chloranyl-4-(2-fluoranylethyl)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

7MX

7MX
Name:	ethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-carboxylate
Formula:	C9 H10 Cl N O3
SMILES:	CCOC(=O)C1=CN(C)C(=O)C=C1Cl
InChi:	InChI=1S/C9H10ClNO3/c1-3-14-9(13)6-5-11(2)8(12)4-7(6)10/h4-5H,3H2,1-2H3
Definition date:	2016-11-21
Last modified:	2017-04-07
Release date:	2017-04-12
Identifier:	ethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-carboxylate

7MZ

7MZ
Name:	1-(3-pyrimidin-2-yloxyphenyl)ethanone
Formula:	C12 H10 N2 O2
SMILES:	CC(=O)c1cccc(Oc2ncccn2)c1
InChi:	InChI=1S/C12H10N2O2/c1-9(15)10-4-2-5-11(8-10)16-12-13-6-3-7-14-12/h2-8H,1H3
Definition date:	2016-11-21
Last modified:	2017-04-07
Release date:	2017-04-12
Identifier:	1-(3-pyrimidin-2-yloxyphenyl)ethanone

6FW

6FW
Name:	2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
Formula:	C16 H15 Cl N5 O7 P S
SMILES:	C1(N=C(N)Nc2n(c(nc12)Sc3ccc(Cl)cc3)C5C(C4C(COP(=O)(O)O4)O5)O)=O
InChi:	InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1
Definition date:	2016-04-01
Last modified:	2017-04-07
Release date:	2017-04-12
Identifier:	2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one

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