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7K1

7K1
Name:	1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
Formula:	C34 H31 N5 O2
SMILES:	Cc1ccc(c2[nH]c3ncccc3c2CCC(=O)N4CCOC[CH]4c5[nH]c6ccccc6n5)c(c1)c7ccccc7
InChi:	InChI=1S/C34H31N5O2/c1-22-13-14-25(27(20-22)23-8-3-2-4-9-23)32-24(26-10-7-17-35-33(26)38-32)15-16-31(40)39-18-19-41-21-30(39)34-36-28-11-5-6-12-29(28)37-34/h2-14,17,20,30H,15-16,18-19,21H2,1H3,(H,35,38)(H,36,37)/t30-/m0/s1
Definition date:	2016-11-03
Last modified:	2017-01-06
Release date:	2017-01-11
Identifier:	1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one

7LQ

7LQ
Name:	(1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol
Formula:	C7 H12 O3
SMILES:	OC[CH]1CC=C[CH](O)[CH]1O
InChi:	InChI=1S/C7H12O3/c8-4-5-2-1-3-6(9)7(5)10/h1,3,5-10H,2,4H2/t5-,6-,7-/m1/s1
Definition date:	2016-11-15
Last modified:	2017-01-06
Release date:	2017-01-11
Identifier:	(1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol

7OD

7OD
Name:	(2E,5R)-5-hydroxy-2-methylhept-2-enoic acid
Formula:	C8 H14 O3
SMILES:	O=C(O)C(C)=[C@H]CC(O)CC
InChi:	InChI=1S/C8H14O3/c1-3-7(9)5-4-6(2)8(10)11/h4,7,9H,3,5H2,1-2H3,(H,10,11)/b6-4+/t7-/m1/s1
Definition date:	2016-11-22
Last modified:	2017-01-06
Release date:	2017-01-11
Identifier:	(2E,5R)-5-hydroxy-2-methylhept-2-enoic acid

7QA

7QA
Name:	(2R,6S)-2-amino-6-(carboxyamino)-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid
Formula:	C11 H19 N3 O7
SMILES:	C(CCCC(C(NC(C)C(O)=O)=O)NC(O)=O)(C(O)=O)N
InChi:	InChI=1S/C11H19N3O7/c1-5(9(16)17)13-8(15)7(14-11(20)21)4-2-3-6(12)10(18)19/h5-7,14H,2-4,12H2,1H3,(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6-,7+/m1/s1
Definition date:	2016-11-29
Last modified:	2017-01-06
Release date:	2017-01-11
Identifier:	(2R,6S)-2-amino-6-(carboxyamino)-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid

7SG

7SG
Name:	(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:	C24 H35 N4 O19 P3
SMILES:	O=P(O)(OCc1c(c(O)c(C)nc1)C=NC4C(O)C(OC(OP(OP(OCC3OC(N2C(NC(=O)C(=C2)C)=O)CC3O)(O)=O)(O)=O)C4O)C)O
InChi:	InChI=1S/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)18(20(31)12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18+,20+,21-,23-/m1/s1
Definition date:	2016-12-03
Last modified:	2017-01-06
Release date:	2017-01-11
Identifier:	(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

7VV

7VV
Name:	(6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
Formula:	C18 H24 F N3 O
SMILES:	c3c(cc(CC2CCc1c(C(C)C)nc(n1C2)N)c(c3)F)OC
InChi:	InChI=1S/C18H24FN3O/c1-11(2)17-16-7-4-12(10-22(16)18(20)21-17)8-13-9-14(23-3)5-6-15(13)19/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H2,20,21)/t12-/m0/s1
Definition date:	2016-12-08
Last modified:	2017-01-06
Release date:	2017-01-11
Identifier:	(6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine

7VY

7VY
Name:	(3R)-3-[(3-methoxyphenyl)methyl]piperidine
Formula:	C13 H19 N O
SMILES:	c1ccc(cc1OC)CC2CNCCC2
InChi:	InChI=1S/C13H19NO/c1-15-13-6-2-4-11(9-13)8-12-5-3-7-14-10-12/h2,4,6,9,12,14H,3,5,7-8,10H2,1H3/t12-/m1/s1
Definition date:	2016-12-08
Last modified:	2017-01-06
Release date:	2017-01-11
Identifier:	(3R)-3-[(3-methoxyphenyl)methyl]piperidine

7W7

7W7
Name:	(3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide
Formula:	C14 H19 N3 O2
SMILES:	c2(CC1CN(CCC1)C(=N)N)cccc3c2OCO3
InChi:	InChI=1S/C14H19N3O2/c15-14(16)17-6-2-3-10(8-17)7-11-4-1-5-12-13(11)19-9-18-12/h1,4-5,10H,2-3,6-9H2,(H3,15,16)/t10-/m1/s1
Definition date:	2016-12-08
Last modified:	2017-01-06
Release date:	2017-01-11
Identifier:	(3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide

7WD

7WD
Name:	(6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
Formula:	C15 H17 N3 O2
SMILES:	c14OCOc1c(CC3CCc2cnc(n2C3)N)ccc4
InChi:	InChI=1S/C15H17N3O2/c16-15-17-7-12-5-4-10(8-18(12)15)6-11-2-1-3-13-14(11)20-9-19-13/h1-3,7,10H,4-6,8-9H2,(H2,16,17)/t10-/m0/s1
Definition date:	2016-12-08
Last modified:	2017-01-06
Release date:	2017-01-11
Identifier:	(6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine

ZHB

ZHB
Name:	(3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
Formula:	C18 H24 O5
SMILES:	C1C(CCCC=Cc2c(C(OC(CC1)C)=O)c(cc(O)c2)O)O
InChi:	InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1
Definition date:	2016-03-08
Last modified:	2016-12-30
Release date:	2017-01-04
Identifier:	(3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

7H7

7H7
Name:	(1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine
Formula:	C21 H24 N6
SMILES:	CN(C)C(c1ccccc1)C(C)Nc2nn4c(c3c2cccc3)nnc4C
InChi:	InChI=1S/C21H24N6/c1-14(19(26(3)4)16-10-6-5-7-11-16)22-20-17-12-8-9-13-18(17)21-24-23-15(2)27(21)25-20/h5-14,19H,1-4H3,(H,22,25)/t14-,19+/m0/s1
Definition date:	2016-10-26
Last modified:	2016-12-30
Release date:	2017-01-04
Identifier:	(1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine

7VD

7VD
Name:	(2-oxopropyl)phosphonic acid
Formula:	C3 H7 O4 P
SMILES:	P(O)(CC(C)=O)(O)=O
InChi:	InChI=1S/C3H7O4P/c1-3(4)2-8(5,6)7/h2H2,1H3,(H2,5,6,7)
Definition date:	2016-12-07
Last modified:	2016-12-30
Release date:	2017-01-04
Identifier:	(2-oxopropyl)phosphonic acid

5W6

5W6
Name:	~{N}-[2-[[6-chloranyl-3-[3-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
Formula:	C24 H31 Cl N6 O5 S
SMILES:	COc1ccc(cc1[S](=O)(=O)N2CCC(CO)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
InChi:	InChI=1S/C24H31ClN6O5S/c1-15-23(31-24(28-15)19(13-22(25)29-31)27-9-8-26-16(2)33)18-4-5-20(36-3)21(12-18)37(34,35)30-10-6-17(14-32)7-11-30/h4-5,12-13,17,27,32H,6-11,14H2,1-3H3,(H,26,33)
Definition date:	2015-12-15
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	~{N}-[2-[[6-chloranyl-3-[3-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide

5W7

5W7
Name:	~{N}-[2-[[3-[3-[(4-azanylcyclohexyl)sulfamoyl]-4-methoxy-phenyl]-6-chloranyl-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
Formula:	C24 H32 Cl N7 O4 S
SMILES:	COc1ccc(cc1[S](=O)(=O)N[CH]2CC[CH](N)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
InChi:	InChI=1S/C24H32ClN7O4S/c1-14-23(32-24(29-14)19(13-22(25)30-32)28-11-10-27-15(2)33)16-4-9-20(36-3)21(12-16)37(34,35)31-18-7-5-17(26)6-8-18/h4,9,12-13,17-18,28,31H,5-8,10-11,26H2,1-3H3,(H,27,33)/t17-,18-
Definition date:	2015-12-15
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	~{N}-[2-[[3-[3-[(4-azanylcyclohexyl)sulfamoyl]-4-methoxy-phenyl]-6-chloranyl-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide

5W8

5W8
Name:	~{N}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{R})-1-oxidanylbutan-2-yl]sulfamoyl]phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
Formula:	C22 H29 Cl N6 O5 S
SMILES:	CC[CH](CO)N[S](=O)(=O)c1cc(ccc1OC)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
InChi:	InChI=1S/C22H29ClN6O5S/c1-5-16(12-30)28-35(32,33)19-10-15(6-7-18(19)34-4)21-13(2)26-22-17(11-20(23)27-29(21)22)25-9-8-24-14(3)31/h6-7,10-11,16,25,28,30H,5,8-9,12H2,1-4H3,(H,24,31)/t16-/m1/s1
Definition date:	2015-12-15
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	~{N}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{R})-1-oxidanylbutan-2-yl]sulfamoyl]phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide

5W9

5W9
Name:	~{N}-[2-[[6-chloranyl-3-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
Formula:	C22 H27 Cl N6 O5 S
SMILES:	COc1ccc(cc1[S](=O)(=O)N2CCOCC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
InChi:	InChI=1S/C22H27ClN6O5S/c1-14-21(29-22(26-14)17(13-20(23)27-29)25-7-6-24-15(2)30)16-4-5-18(33-3)19(12-16)35(31,32)28-8-10-34-11-9-28/h4-5,12-13,25H,6-11H2,1-3H3,(H,24,30)
Definition date:	2015-12-15
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	~{N}-[2-[[6-chloranyl-3-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide

6UE

6UE
Name:	1-(9~{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea
Formula:	C25 H20 N4 O
SMILES:	Cc1ncc(NC(=O)N[CH]2c3ccccc3c4ccccc24)c(n1)c5ccccc5
InChi:	InChI=1S/C25H20N4O/c1-16-26-15-22(23(27-16)17-9-3-2-4-10-17)28-25(30)29-24-20-13-7-5-11-18(20)19-12-6-8-14-21(19)24/h2-15,24H,1H3,(H2,28,29,30)
Definition date:	2016-06-27
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	1-(9~{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea

6UF

6UF
Name:	~{N}-(pyridin-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)ethanamide
Formula:	C20 H17 N3 O S
SMILES:	O=C(Cn1c2ccccc2cc1c3sccc3)NCc4ccccn4
InChi:	InChI=1S/C20H17N3OS/c24-20(22-13-16-7-3-4-10-21-16)14-23-17-8-2-1-6-15(17)12-18(23)19-9-5-11-25-19/h1-12H,13-14H2,(H,22,24)
Definition date:	2016-06-27
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	~{N}-(pyridin-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)ethanamide

6UG

6UG
Name:	2-fluoranyl-~{N}-[2-(4-fluorophenyl)-6-methyl-pyridin-3-yl]-4-(trifluoromethyl)benzamide
Formula:	C20 H13 F5 N2 O
SMILES:	Cc1ccc(NC(=O)c2ccc(cc2F)C(F)(F)F)c(n1)c3ccc(F)cc3
InChi:	InChI=1S/C20H13F5N2O/c1-11-2-9-17(18(26-11)12-3-6-14(21)7-4-12)27-19(28)15-8-5-13(10-16(15)22)20(23,24)25/h2-10H,1H3,(H,27,28)
Definition date:	2016-06-27
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	2-fluoranyl-~{N}-[2-(4-fluorophenyl)-6-methyl-pyridin-3-yl]-4-(trifluoromethyl)benzamide

6UH

6UH
Name:	1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
Formula:	C19 H16 F3 N3 O2
SMILES:	Cc1onc(c1NC(=O)NCc2ccccc2C(F)(F)F)c3ccccc3
InChi:	InChI=1S/C19H16F3N3O2/c1-12-16(17(25-27-12)13-7-3-2-4-8-13)24-18(26)23-11-14-9-5-6-10-15(14)19(20,21)22/h2-10H,11H2,1H3,(H2,23,24,26)
Definition date:	2016-06-27
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea

6UJ

6UJ
Name:	1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-urea
Formula:	C22 H18 N4 O
SMILES:	Cc1ncc(NC(=O)Nc2cccc3ccccc23)c(n1)c4ccccc4
InChi:	InChI=1S/C22H18N4O/c1-15-23-14-20(21(24-15)17-9-3-2-4-10-17)26-22(27)25-19-13-7-11-16-8-5-6-12-18(16)19/h2-14H,1H3,(H2,25,26,27)
Definition date:	2016-06-27
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-urea

6UK

6UK
Name:	1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
Formula:	C20 H17 F3 N4 O
SMILES:	Cc1ncc(NC(=O)NCc2ccccc2C(F)(F)F)c(n1)c3ccccc3
InChi:	InChI=1S/C20H17F3N4O/c1-13-24-12-17(18(26-13)14-7-3-2-4-8-14)27-19(28)25-11-15-9-5-6-10-16(15)20(21,22)23/h2-10,12H,11H2,1H3,(H2,25,27,28)
Definition date:	2016-06-27
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea

6UM

6UM
Name:	1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-pyridin-2-yl-urea
Formula:	C17 H15 N5 O
SMILES:	Cc1ncc(NC(=O)Nc2ccccn2)c(n1)c3ccccc3
InChi:	InChI=1S/C17H15N5O/c1-12-19-11-14(16(20-12)13-7-3-2-4-8-13)21-17(23)22-15-9-5-6-10-18-15/h2-11H,1H3,(H2,18,21,22,23)
Definition date:	2016-06-27
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-pyridin-2-yl-urea

6Y9

6Y9
Name:	(2~{R})-1,2-dimethylpyrrolidine-2-carboxylic acid
Formula:	C7 H13 N O2
SMILES:	CN1CCC[C]1(C)C(O)=O
InChi:	InChI=1S/C7H13NO2/c1-7(6(9)10)4-3-5-8(7)2/h3-5H2,1-2H3,(H,9,10)/t7-/m1/s1
Definition date:	2016-07-22
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	(2~{R})-1,2-dimethylpyrrolidine-2-carboxylic acid

6YJ

6YJ
Name:	(2~{S},4~{R})-5-(4-aminophenyl)-4-azanyl-2-methyl-pentanoic acid
Formula:	C12 H18 N2 O2
SMILES:	C[CH](C[CH](N)Cc1ccc(N)cc1)C(O)=O
InChi:	InChI=1S/C12H18N2O2/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-5,8,11H,6-7,13-14H2,1H3,(H,15,16)/t8-,11+/m0/s1
Definition date:	2016-07-25
Last modified:	2016-12-22
Release date:	2016-12-28
Identifier:	(2~{S},4~{R})-5-(4-aminophenyl)-4-azanyl-2-methyl-pentanoic acid

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