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5QK

5QK
Name:	~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide
Formula:	C23 H25 N3 O3
SMILES:	O[CH](CNC(=O)COc1cccc2cccnc12)CN3CCc4ccccc4C3
InChi:	InChI=1S/C23H25N3O3/c27-20(15-26-12-10-17-5-1-2-6-19(17)14-26)13-25-22(28)16-29-21-9-3-7-18-8-4-11-24-23(18)21/h1-9,11,20,27H,10,12-16H2,(H,25,28)/t20-/m1/s1
Definition date:	2015-11-10
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide

5QL

5QL
Name:	~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide
Formula:	C24 H31 N3 O3
SMILES:	O[CH](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3
InChi:	InChI=1S/C24H31N3O3/c28-23(17-27-11-8-18-4-1-2-5-20(18)16-27)15-25-24(29)19-6-3-7-22(14-19)26-21-9-12-30-13-10-21/h1-7,14,21,23,26,28H,8-13,15-17H2,(H,25,29)/t23-/m0/s1
Definition date:	2015-11-10
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide

5S8

5S8
Name:	~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
Formula:	C23 H27 N3 O5 S2
SMILES:	COc1ccc(cc1[S](O)(O)Nc2ccc(O)cc2)c3sc(NC(=O)C4CCCC4)nc3C
InChi:	InChI=1S/C23H27N3O5S2/c1-14-21(32-23(24-14)25-22(28)15-5-3-4-6-15)16-7-12-19(31-2)20(13-16)33(29,30)26-17-8-10-18(27)11-9-17/h7-13,15,26-27,29-30H,3-6H2,1-2H3,(H,24,25,28)
Definition date:	2015-11-19
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

5T5

5T5
Name:	[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone
Formula:	C19 H16 Cl F2 N3 O3
SMILES:	NC1=N[C](CO1)([CH]2C[CH]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4
InChi:	InChI=1S/C19H16ClF2N3O3/c20-12-5-10(7-24-8-12)16(26)14-6-15(14)19(9-27-18(23)25-19)11-1-3-13(4-2-11)28-17(21)22/h1-5,7-8,14-15,17H,6,9H2,(H2,23,25)/t14-,15-,19-/m1/s1
Definition date:	2015-11-27
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone

5T6

5T6
Name:	(4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine
Formula:	C22 H18 Cl F2 N3 O2
SMILES:	Cc1cc(ccc1OC(F)F)[C]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4
InChi:	InChI=1S/C22H18ClF2N3O2/c1-13-7-17(5-6-19(13)30-20(24)25)22(12-29-21(26)28-22)16-4-2-3-14(8-16)15-9-18(23)11-27-10-15/h2-11,20H,12H2,1H3,(H2,26,28)/t22-/m0/s1
Definition date:	2015-11-27
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine

5T7

5T7
Name:	(1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide
Formula:	C18 H17 Cl F2 N4 O2
SMILES:	C[C]1(N=C(N)OCC1(F)F)[CH]2C[CH]2C(=O)Nc3cccc4cc(Cl)cnc34
InChi:	InChI=1S/C18H17ClF2N4O2/c1-17(18(20,21)8-27-16(22)25-17)12-6-11(12)15(26)24-13-4-2-3-9-5-10(19)7-23-14(9)13/h2-5,7,11-12H,6,8H2,1H3,(H2,22,25)(H,24,26)/t11-,12-,17-/m1/s1
Definition date:	2015-11-27
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide

5T8

5T8
Name:	(5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
Formula:	C20 H19 Cl N4 O
SMILES:	C[C]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)cnc34)c2
InChi:	InChI=1S/C20H19ClN4O/c1-20(12-26-11-18(22)25-20)14-5-3-6-16(9-14)24-17-7-2-4-13-8-15(21)10-23-19(13)17/h2-10,24H,11-12H2,1H3,(H2,22,25)/t20-/m0/s1
Definition date:	2015-11-27
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine

5T9

5T9
Name:	(2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:	C25 H29 Cl2 N5 O5 S
SMILES:	COc1ccc(c(Cl)c1)[S](O)(O)[CH]2C[CH](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N
InChi:	InChI=1S/C25H29Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,12,17,19,28-29,35-36H,6-7,9,11,13-14H2,1H3,(H,31,33)/b28-12-/t17-,19+/m1/s1
Definition date:	2015-11-27
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide

5TA

5TA
Name:	(5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one
Formula:	C24 H20 Cl N3 O3
SMILES:	NCc1cccc(OC[CH]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1
InChi:	InChI=1S/C24H20ClN3O3/c25-23-19(6-3-11-27-23)10-9-17-4-1-7-20(12-17)28-15-22(31-24(28)29)16-30-21-8-2-5-18(13-21)14-26/h1-8,11-13,22H,14-16,26H2/t22-/m0/s1
Definition date:	2015-11-27
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one

5UH

5UH
Name:	2-(4-methoxy-3-phenyl-phenyl)ethanoic acid
Formula:	C15 H14 O3
SMILES:	COc1ccc(CC(O)=O)cc1c2ccccc2
InChi:	InChI=1S/C15H14O3/c1-18-14-8-7-11(10-15(16)17)9-13(14)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)
Definition date:	2015-12-03
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	2-(4-methoxy-3-phenyl-phenyl)ethanoic acid

5V5

5V5
Name:	2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid
Formula:	C13 H12 O3 S
SMILES:	COc1ccc(CC(O)=O)cc1c2sccc2
InChi:	InChI=1S/C13H12O3S/c1-16-11-5-4-9(8-13(14)15)7-10(11)12-3-2-6-17-12/h2-7H,8H2,1H3,(H,14,15)
Definition date:	2015-12-07
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid

5V6

5V6
Name:	2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid
Formula:	C13 H12 O3 S
SMILES:	COc1ccc(CC(O)=O)cc1c2cscc2
InChi:	InChI=1S/C13H12O3S/c1-16-12-3-2-9(7-13(14)15)6-11(12)10-4-5-17-8-10/h2-6,8H,7H2,1H3,(H,14,15)
Definition date:	2015-12-07
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid

FNS

FNS
Name:	N-SULFO-FLAVIN MONONUCLEOTIDE
Formula:	C17 H21 N4 O12 P S
SMILES:	N=2C(=O)NC(=O)C3=[N+](S([O-])(=O)=O)c1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
InChi:	InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12+,14-/m0/s1
Definition date:	1999-07-08
Last modified:	2016-02-17
Identifier:	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-5-sulfonato-3,4-dihydrobenzo[g]pteridin-5-ium-10(2H)-yl)-5-O-phosphono-D-ribitol

WA5

WA5
Name:	4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
Formula:	C16 H12 F2 N4 O3
SMILES:	ON1C(=O)[CH](C(=O)NCc2ccc(F)cc2F)C(=N)c3cccnc13
InChi:	InChI=1S/C16H12F2N4O3/c17-9-4-3-8(11(18)6-9)7-21-15(23)12-13(19)10-2-1-5-20-14(10)22(25)16(12)24/h1-6,12,19,25H,7H2,(H,21,23)/b19-13+/t12-/m1/s1
Definition date:	2015-12-21
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide

XXJ

XXJ
Name:	4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide
Formula:	C24 H20 F2 N4 O5 S
SMILES:	NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)c4ccccc4)cc13
InChi:	InChI=1S/C24H20F2N4O5S/c25-16-7-6-15(19(26)11-16)13-29-23(31)20-21(27)18-10-14(12-28-22(18)30(33)24(20)32)8-9-36(34,35)17-4-2-1-3-5-17/h1-7,10-12,33H,8-9,13,27H2,(H,29,31)
Definition date:	2015-12-23
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide

78B

78B
Name:	ethyl 4-(aminomethyl)benzoate
Formula:	C10 H13 N O2
SMILES:	CCOC(=O)c1ccc(CN)cc1
InChi:	InChI=1S/C10H13NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	ethyl 4-(aminomethyl)benzoate

45J

45J
Name:	4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol
Formula:	C6 H6 B Cl N2 O S
SMILES:	ClC1=NN(B(O)c2sccc12)C
InChi:	InChI=1S/C6H6BClN2OS/c1-10-7(11)5-4(2-3-12-5)6(8)9-10/h2-3,11H,1H3
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol

45L

45L
Name:	3-methylbenzohydrazide
Formula:	C8 H10 N2 O
SMILES:	O=C(NN)c1cccc(c1)C
InChi:	InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	3-methylbenzohydrazide

45M

45M
Name:	4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide
Formula:	C11 H12 Br N3 O
SMILES:	O=C(NNC1=NCCC1)c2ccc(Br)cc2
InChi:	InChI=1S/C11H12BrN3O/c12-9-5-3-8(4-6-9)11(16)15-14-10-2-1-7-13-10/h3-6H,1-2,7H2,(H,13,14)(H,15,16)
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide

45N

45N
Name:	N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
Formula:	C13 H17 N O2
SMILES:	O1c2ccc(cc2OC1)CNC3CCCC3
InChi:	InChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine

45O

45O
Name:	6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine
Formula:	C13 H24 N6
SMILES:	n1c(nc(nc1N(C)C)N)CN2CC(CC(C2)C)C
InChi:	InChI=1S/C13H24N6/c1-9-5-10(2)7-19(6-9)8-11-15-12(14)17-13(16-11)18(3)4/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)/t9-,10+
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine

45V

45V
Name:	2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide
Formula:	C15 H18 N2 O2
SMILES:	O=C(N(C)C)CC1c2ccccc2C=CN1C(=O)C
InChi:	InChI=1S/C15H18N2O2/c1-11(18)17-9-8-12-6-4-5-7-13(12)14(17)10-15(19)16(2)3/h4-9,14H,10H2,1-3H3/t14-/m0/s1
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide

45X

45X
Name:	2-(pyridin-3-yl)ethanamine
Formula:	C7 H10 N2
SMILES:	n1cccc(c1)CCN
InChi:	InChI=1S/C7H10N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4,8H2
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	2-(pyridin-3-yl)ethanamine

45Y

45Y
Name:	2-(4-fluorophenyl)acetohydrazide
Formula:	C8 H9 F N2 O
SMILES:	Fc1ccc(cc1)CC(=O)NN
InChi:	InChI=1S/C8H9FN2O/c9-7-3-1-6(2-4-7)5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	2-(4-fluorophenyl)acetohydrazide

463

463
Name:	N-[3-(aminomethyl)phenyl]acetamide
Formula:	C9 H12 N2 O
SMILES:	O=C(Nc1cc(ccc1)CN)C
InChi:	InChI=1S/C9H12N2O/c1-7(12)11-9-4-2-3-8(5-9)6-10/h2-5H,6,10H2,1H3,(H,11,12)
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	N-[3-(aminomethyl)phenyl]acetamide

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