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5DN

5DN
Name:	2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
Formula:	C16 H9 Br F N O2
SMILES:	OC(c1c3c(nc(c1)c2cc(ccc2)Br)c(F)ccc3)=O
InChi:	InChI=1S/C16H9BrFNO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21)
Definition date:	2015-09-10
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid

5E1

5E1
Name:	2-(3-bromophenyl)quinoline-4-carboxylic acid
Formula:	C16 H10 Br N O2
SMILES:	Brc1cccc(c1)c2cc(c3c(n2)cccc3)C(O)=O
InChi:	InChI=1S/C16H10BrNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)
Definition date:	2015-09-15
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	2-(3-bromophenyl)quinoline-4-carboxylic acid

5E2

5E2
Name:	2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid
Formula:	C16 H9 Br Cl N O2
SMILES:	c2(C(O)=O)cc(c1cc(ccc1)Br)nc3ccc(Cl)cc23
InChi:	InChI=1S/C16H9BrClNO2/c17-10-3-1-2-9(6-10)15-8-13(16(20)21)12-7-11(18)4-5-14(12)19-15/h1-8H,(H,20,21)
Definition date:	2015-09-15
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid

5L7

5L7
Name:	2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol
Formula:	C19 H21 N3 O2
SMILES:	c1(cccc(c1C)O)OCc2cccnc2c3n(ncc3)C(C)C
InChi:	InChI=1S/C19H21N3O2/c1-13(2)22-16(9-11-21-22)19-15(6-5-10-20-19)12-24-18-8-4-7-17(23)14(18)3/h4-11,13,23H,12H2,1-3H3
Definition date:	2015-10-16
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol

6TT

6TT
Name:	~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
Formula:	C20 H19 F3 N6 O2
SMILES:	CCC(=O)Nc1ccccc1Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F
InChi:	InChI=1S/C20H19F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h4-11H,3H2,1-2H3,(H,27,30)(H2,25,26,28,29)
Definition date:	2016-06-22
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide

6U0

6U0
Name:	[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[1-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C17 H20 N5 O7 P
SMILES:	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)c2cn(Cc3[nH]c(nc3)c4ccccc4)nn2
InChi:	InChI=1S/C17H20N5O7P/c23-14-13(9-28-30(25,26)27)29-16(15(14)24)12-8-22(21-20-12)7-11-6-18-17(19-11)10-4-2-1-3-5-10/h1-6,8,13-16,23-24H,7,9H2,(H,18,19)(H2,25,26,27)/t13-,14-,15-,16+/m1/s1
Definition date:	2016-06-22
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[1-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate

6WG

6WG
Name:	(2~{R})-2-phenylpiperidine-1-carbaldehyde
Formula:	C12 H15 N O
SMILES:	O=CN1CCCC[CH]1c2ccccc2
InChi:	InChI=1S/C12H15NO/c14-10-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2/t12-/m1/s1
Definition date:	2016-07-11
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	(2~{R})-2-phenylpiperidine-1-carbaldehyde

46E

46E
Name:	(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate
Formula:	C33 H66 N O8 P
SMILES:	O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCC
InChi:	InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1
Definition date:	2015-02-10
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate

4ZL

4ZL
Name:	ethyl N-(benzylcarbamoyl)glycinate
Formula:	C12 H16 N2 O3
SMILES:	c1ccccc1CNC(NCC(=O)OCC)=O
InChi:	InChI=1S/C12H16N2O3/c1-2-17-11(15)9-14-12(16)13-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,14,16)
Definition date:	2015-07-02
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	ethyl N-(benzylcarbamoyl)glycinate

4ZM

4ZM
Name:	ethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate
Formula:	C17 H19 N3 O3
SMILES:	N(CC(OCC)=O)C(NCc1cc(ccc1)c2ccncc2)=O
InChi:	InChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-11-13-4-3-5-15(10-13)14-6-8-18-9-7-14/h3-10H,2,11-12H2,1H3,(H2,19,20,22)
Definition date:	2015-07-02
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	ethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate

4ZO

4ZO
Name:	ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate
Formula:	C14 H19 N3 O4
SMILES:	C(=O)(C)Nc1ccc(cc1)CNC(NCC(=O)OCC)=O
InChi:	InChI=1S/C14H19N3O4/c1-3-21-13(19)9-16-14(20)15-8-11-4-6-12(7-5-11)17-10(2)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)(H2,15,16,20)
Definition date:	2015-07-02
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate

4ZP

4ZP
Name:	ethyl N-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate
Formula:	C17 H19 N3 O3
SMILES:	C(NC(NCC(=O)OCC)=O)c2cccc(c1cccnc1)c2
InChi:	InChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-10-13-5-3-6-14(9-13)15-7-4-8-18-11-15/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22)
Definition date:	2015-07-02
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	ethyl N-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate

4ZT

4ZT
Name:	ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate
Formula:	C15 H23 N3 O3 S
SMILES:	N(C(NC(C(=O)OCC)CCSC)=O)Cc1ccc(cc1)N
InChi:	InChI=1S/C15H23N3O3S/c1-3-21-14(19)13(8-9-22-2)18-15(20)17-10-11-4-6-12(16)7-5-11/h4-7,13H,3,8-10,16H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
Definition date:	2015-07-02
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate

4ZZ

4ZZ
Name:	ethyl N-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glycinate
Formula:	C17 H20 N4 O3
SMILES:	c2(c1c(cncc1)N)cccc(c2)CNC(NCC(=O)OCC)=O
InChi:	InChI=1S/C17H20N4O3/c1-2-24-16(22)11-21-17(23)20-9-12-4-3-5-13(8-12)14-6-7-19-10-15(14)18/h3-8,10H,2,9,11,18H2,1H3,(H2,20,21,23)
Definition date:	2015-07-02
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	ethyl N-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glycinate

502

502
Name:	ethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate
Formula:	C11 H16 N4 O3
SMILES:	C(NC(NCC(=O)OCC)=O)c1ccnc(c1)N
InChi:	InChI=1S/C11H16N4O3/c1-2-18-10(16)7-15-11(17)14-6-8-3-4-13-9(12)5-8/h3-5H,2,6-7H2,1H3,(H2,12,13)(H2,14,15,17)
Definition date:	2015-07-02
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	ethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate

50B

50B
Name:	13-diphenylalkyl Berberine
Formula:	C36 H34 N O4
SMILES:	O1COc2c1cc5c(c2)c4c(c3c(c(OC)c(OC)cc3)c[n+]4CC5)CCCC(c6ccccc6)c7ccccc7
InChi:	InChI=1S/C36H34NO4/c1-38-32-17-16-28-29(15-9-14-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25)35-30-21-34-33(40-23-41-34)20-26(30)18-19-37(35)22-31(28)36(32)39-2/h3-8,10-13,16-17,20-22,27H,9,14-15,18-19,23H2,1-2H3/q+1
Definition date:	2015-07-03
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	13-(4,4-diphenylbutyl)-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium

51C

51C
Name:	(6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol
Formula:	C14 H28 O6
SMILES:	OC1C(OCC(C(O)C1O)OCCCCCCC)CO
InChi:	InChI=1S/C14H28O6/c1-2-3-4-5-6-7-19-11-9-20-10(8-15)12(16)14(18)13(11)17/h10-18H,2-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1
Definition date:	2015-07-09
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	(6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol

C4Y

C4Y
Name:	1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea
Formula:	C20 H24 N4 O2
SMILES:	N(Cc1ccc(cc1)N)C(=O)NCC(=O)N2CCCC2c3ccccc3
InChi:	InChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1
Definition date:	2015-07-02
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea

6JG

6JG
Name:	N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide
Formula:	C20 H15 N3 O2 S
SMILES:	c1cc(ccc1Oc2ccccc2c4nc3ccncc3s4)NC(=O)C
InChi:	InChI=1S/C20H15N3O2S/c1-13(24)22-14-6-8-15(9-7-14)25-18-5-3-2-4-16(18)20-23-17-10-11-21-12-19(17)26-20/h2-12H,1H3,(H,22,24)
Definition date:	2016-04-14
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide

6JH

6JH
Name:	2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine
Formula:	C17 H11 N3 O S
SMILES:	c1ccccc1Oc4c(c3nc2ccncc2s3)cccn4
InChi:	InChI=1S/C17H11N3OS/c1-2-5-12(6-3-1)21-16-13(7-4-9-19-16)17-20-14-8-10-18-11-15(14)22-17/h1-11H
Definition date:	2016-04-14
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine

6JJ

6JJ
Name:	6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Formula:	C15 H10 N4 O S
SMILES:	c1ccccc1Oc2ccccc2c4sc3n(cnn3)n4
InChi:	InChI=1S/C15H10N4OS/c1-2-6-11(7-3-1)20-13-9-5-4-8-12(13)14-18-19-10-16-17-15(19)21-14/h1-10H
Definition date:	2016-04-14
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6NW

6NW
Name:	2'-O-methyl-5'-O-thiophosphonoadenosine
Formula:	C11 H16 N5 O6 P S
SMILES:	P(S)(=O)(OCC1OC(C(C1O)OC)n2cnc3c(N)ncnc23)O
InChi:	InChI=1S/C11H16N5O6PS/c1-20-8-7(17)5(2-21-23(18,19)24)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,24)/t5-,7-,8-,11-/m1/s1
Definition date:	2016-05-11
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	2'-O-methyl-5'-O-thiophosphonoadenosine

6OO

6OO
Name:	2'-O-methyl-5'-O-thiophosphonocytidine
Formula:	C10 H16 N3 O7 P S
SMILES:	CO[CH]1[CH](O)[CH](CO[P](O)(S)=O)O[CH]1N2C=CC(=NC2=O)N
InChi:	InChI=1S/C10H16N3O7PS/c1-18-8-7(14)5(4-19-21(16,17)22)20-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,22)/t5-,7-,8-,9-/m1/s1
Definition date:	2016-05-13
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid

6OP

6OP
Name:	1-[(5E)-5,6-dideoxy-2-O-(2-methoxyethyl)-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:	C14 H21 N2 O9 P
SMILES:	P(O)(O)(=O)C=[C@H]C1C(O)C(OCCOC)C(O1)N2C=C(C(NC2=O)=O)C
InChi:	InChI=1S/C14H21N2O9P/c1-8-7-16(14(19)15-12(8)18)13-11(24-5-4-23-2)10(17)9(25-13)3-6-26(20,21)22/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,15,18,19)(H2,20,21,22)/b6-3+/t9-,10-,11-,13-/m1/s1
Definition date:	2016-05-13
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	1-[(5E)-5,6-dideoxy-2-O-(2-methoxyethyl)-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione

6Q3

6Q3
Name:	3-(2-AMINO-6-METHYL-PYRIMIDIN-4-YL)OXYPROPAN-1-OL
Formula:	C8 H13 N3 O2
SMILES:	Cc1cc(OCCCO)nc(N)n1
InChi:	InChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-2-3-12/h5,12H,2-4H2,1H3,(H2,9,10,11)
Definition date:	2016-01-06
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	3-(2-azanyl-6-methyl-pyrimidin-4-yl)oxypropan-1-ol

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