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62L

62L
Name:	4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid
Formula:	C16 H17 N O4 S
SMILES:	c2ccc(C)c(Nc1c(C(O)=O)ccc(c1)C)c2S(=O)(=O)C
InChi:	InChI=1S/C16H17NO4S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)22(3,20)21/h4-9,17H,1-3H3,(H,18,19)
Definition date:	2015-05-06
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid

69V

69V
Name:	2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Formula:	C25 H25 N7 O3 S2
SMILES:	N(c4nnc(OC1CCN(CC1)c3nnc(NC(=O)Cc2ccccc2)s3)s4)C(Cc5ccccc5)=O
InChi:	InChI=1S/C25H25N7O3S2/c33-20(15-17-7-3-1-4-8-17)26-22-28-30-24(36-22)32-13-11-19(12-14-32)35-25-31-29-23(37-25)27-21(34)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,28,33)(H,27,29,34)
Definition date:	2016-02-22
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

6DG

6DG
Name:	(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine
Formula:	C19 H19 F2 N5 O
SMILES:	c1c(F)c(cc(c1)F)C2OCC(CC2N)N3Cc5c(C3)c4n(cccn4)n5
InChi:	InChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1
Definition date:	2016-03-17
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine

6L5

6L5
Name:	(3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name)
Formula:	C20 H28 N8 O8
SMILES:	n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(N)=O)C(C3O)O
InChi:	InChI=1S/C20H28N8O8/c21-16-12-18(25-7-24-16)28(8-26-12)20-14(33)13(32)15(36-20)19(35)23-5-3-1-2-4-10(29)27-9(17(22)34)6-11(30)31/h7-9,13-15,20,32-33H,1-6H2,(H2,22,34)(H,23,35)(H,27,29)(H,30,31)(H2,21,24,25)/t9-,13+,14-,15+,20-/m1/s1
Definition date:	2016-04-27
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	(3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name)

SFQ

SFQ
Name:	2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid
Formula:	C13 H10 I N O4 S
SMILES:	Ic1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)O
InChi:	InChI=1S/C13H10INO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)
Definition date:	2013-12-24
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid

FF1

FF1
Name:	(4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
Formula:	C30 H29 F N6 O3
SMILES:	CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4
InChi:	InChI=1S/C30H29FN6O3/c1-16-5-4-6-17(2)22(16)11-12-32-28(38)23-14-19(7-9-24(23)31)27-26(18(3)34-30(40)36-27)29(39)35-21-8-10-25-20(13-21)15-33-37-25/h4-10,13-15,27H,11-12H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)(H2,34,36,40)/t27-/m0/s1
Definition date:	2016-01-11
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	(4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide

F0S

F0S
Name:	(4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
Formula:	C29 H27 F N6 O5
SMILES:	COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[CH]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C
InChi:	InChI=1S/C29H27FN6O5/c1-15-25(28(38)34-18-8-10-22-17(11-18)13-32-36-22)26(35-29(39)33-15)16-7-9-21(30)19(12-16)27(37)31-14-20-23(40-2)5-4-6-24(20)41-3/h4-13,26H,14H2,1-3H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)/t26-/m0/s1
Definition date:	2016-01-11
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	(4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide

GB8

GB8
Name:	(2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Formula:	C20 H21 N7 O4
SMILES:	Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ncccc5c4)nc12
InChi:	InChI=1S/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/m1/s1
Definition date:	2015-09-24
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	(2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

5L4

5L4
Name:	3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide
Formula:	C22 H24 N6 O3
SMILES:	c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCOCC4)N
InChi:	InChI=1S/C22H24N6O3/c23-21-20(26-17(14-25-21)16-3-1-15(2-4-16)6-10-29)22(30)27-18-13-24-7-5-19(18)28-8-11-31-12-9-28/h1-5,7,13-14,29H,6,8-12H2,(H2,23,25)(H,27,30)
Definition date:	2015-10-16
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide

5R6

5R6
Name:	Nogalamycin RO
Formula:	C35 H41 N O14
SMILES:	COC(=O)[CH]1c2cc3C(=O)c4c5O[CH]6C[CH]([CH](O)[C](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[CH](C[C]1(C)O)O[CH]7C[CH](O)[CH](O)[CH](C)O7)N(C)C
InChi:	InChI=1S/C35H41NO14/c1-12-27(39)18(38)10-20(47-12)48-19-11-34(2,45)26(33(44)46-6)13-7-14-23(29(41)22(13)19)30(42)24-17(37)8-15-31(25(24)28(14)40)49-21-9-16(36(4)5)32(43)35(15,3)50-21/h7-8,12,16,18-21,26-27,32,37-39,41,43,45H,9-11H2,1-6H3/t12-,16-,18-,19-,20-,21+,26-,27-,32-,34-,35+/m0/s1
Definition date:	2015-11-13
Last modified:	2016-05-06
Release date:	2016-05-11

5VS

5VS
Name:	2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one
Formula:	C23 H21 N5 O2
SMILES:	CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45
InChi:	InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)
Definition date:	2015-12-11
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one

ZME

ZME
Name:	6-(3-methyl-1H-pyrrol-1-yl)-9H-purine
Formula:	C10 H9 N5
SMILES:	Cc1ccn(c1)c2c3c(ncn2)ncn3
InChi:	InChI=1S/C10H9N5/c1-7-2-3-15(4-7)10-8-9(12-5-11-8)13-6-14-10/h2-6H,1H3,(H,11,12,13,14)
Definition date:	2016-01-12
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	6-(3-methyl-1H-pyrrol-1-yl)-9H-purine

ZND

ZND
Name:	Zinc (II) Deuteroporphyrin IX
Formula:	C30 H28 N4 O4 Zn
SMILES:	O=C(O)CCc1c(c2C=C5C(=CC=4C=C7C(=CC6=CC8=N3C(=Cc1n2[Zn]3(N=45)N67)C(=C8C)CCC(=O)O)C)C)C
InChi:	InChI=1S/C30H30N4O4.Zn/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20
Definition date:	2014-07-30
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]zinc

W77

W77
Name:	2,4-dichloro-N-(pyridin-3-yl)benzamide
Formula:	C12 H8 Cl2 N2 O
SMILES:	c2cc(NC(=O)c1ccc(Cl)cc1Cl)cnc2
InChi:	InChI=1S/C12H8Cl2N2O/c13-8-3-4-10(11(14)6-8)12(17)16-9-2-1-5-15-7-9/h1-7H,(H,16,17)
Definition date:	2016-04-26
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2,4-dichloro-N-(pyridin-3-yl)benzamide

79G

79G
Name:	(4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
Formula:	C31 H39 N3 O6 S
SMILES:	O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)c3ccc2OCCC(c2c3)N)Cc4ccccc4
InChi:	InChI=1S/C31H39N3O6S/c1-21(2)19-34(41(37,38)25-12-10-24(39-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-40-30/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28-,29-/m0/s1
Definition date:	2015-01-23
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

31E

31E
Name:	(Z)-[(furan-2-ylmethyl)imino]methanethiol
Formula:	C6 H7 N O S
SMILES:	SC=N/Cc1occc1
InChi:	InChI=1S/C6H7NOS/c9-5-7-4-6-2-1-3-8-6/h1-3,5H,4H2,(H,7,9)
Definition date:	2014-05-16
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(Z)-[(furan-2-ylmethyl)imino]methanethiol

18X

18X
Name:	methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
Formula:	C19 H13 F N2 O3 S
SMILES:	C(C(OC)=O)(C#N)=C1SCC(N1c2ccc(cc2F)c3ccccc3)=O
InChi:	InChI=1S/C19H13FN2O3S/c1-25-19(24)14(10-21)18-22(17(23)11-26-18)16-8-7-13(9-15(16)20)12-5-3-2-4-6-12/h2-9H,11H2,1H3/b18-14-
Definition date:	2015-05-08
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

5C4

5C4
Name:	4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol
Formula:	C27 H23 N O2
SMILES:	Oc1ccc(cc1)/C(c2ccc(cc2)O)=C(/c3cc(ccc3)Nc4ccccc4)C
InChi:	InChI=1S/C27H23NO2/c1-19(22-6-5-9-24(18-22)28-23-7-3-2-4-8-23)27(20-10-14-25(29)15-11-20)21-12-16-26(30)17-13-21/h2-18,28-30H,1H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol

5C6

5C6
Name:	4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol
Formula:	C32 H27 N O2
SMILES:	CC/C(c1cc(ccc1)Nc2cccc3c2cccc3)=C(/c4ccc(cc4)O)c5ccc(cc5)O
InChi:	InChI=1S/C32H27NO2/c1-2-29(32(23-13-17-27(34)18-14-23)24-15-19-28(35)20-16-24)25-9-5-10-26(21-25)33-31-12-6-8-22-7-3-4-11-30(22)31/h3-21,33-35H,2H2,1H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol

5C7

5C7
Name:	4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol
Formula:	C25 H26 O2
SMILES:	C/C(c1ccc(cc1)C(C)(C)C)=C(/c2ccc(cc2)O)c3ccc(O)cc3
InChi:	InChI=1S/C25H26O2/c1-17(18-5-11-21(12-6-18)25(2,3)4)24(19-7-13-22(26)14-8-19)20-9-15-23(27)16-10-20/h5-16,26-27H,1-4H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol

5C8

5C8
Name:	4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol
Formula:	C25 H20 O2
SMILES:	C/C(c1cc2c(cc1)cccc2)=C(/c3ccc(cc3)O)c4ccc(O)cc4
InChi:	InChI=1S/C25H20O2/c1-17(21-7-6-18-4-2-3-5-22(18)16-21)25(19-8-12-23(26)13-9-19)20-10-14-24(27)15-11-20/h2-16,26-27H,1H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol

5C9

5C9
Name:	4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol
Formula:	C29 H27 N O2
SMILES:	CCC(=C(/c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
InChi:	InChI=1S/C29H27NO2/c1-3-28(23-7-5-9-25(19-23)30-24-8-4-6-20(2)18-24)29(21-10-14-26(31)15-11-21)22-12-16-27(32)17-13-22/h4-19,30-32H,3H2,1-2H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol

5CC

5CC
Name:	4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol
Formula:	C28 H25 N O2
SMILES:	CC/C(c1cc(ccc1)Nc2ccccc2)=C(/c3ccc(cc3)O)c4ccc(cc4)O
InChi:	InChI=1S/C28H25NO2/c1-2-27(22-7-6-10-24(19-22)29-23-8-4-3-5-9-23)28(20-11-15-25(30)16-12-20)21-13-17-26(31)18-14-21/h3-19,29-31H,2H2,1H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol

5CE

5CE
Name:	(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol
Formula:	C17 H21 F3 O2
SMILES:	c1cc(c(cc1O)C(F)(F)F)C3CC2CCC(C2(CC3)C)O
InChi:	InChI=1S/C17H21F3O2/c1-16-7-6-10(8-11(16)2-5-15(16)22)13-4-3-12(21)9-14(13)17(18,19)20/h3-4,9-11,15,21-22H,2,5-8H2,1H3/t10-,11+,15-,16-/m0/s1
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol

5CJ

5CJ
Name:	(1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol
Formula:	C16 H19 F3 O2
SMILES:	CC32CCC(c1cc(c(O)c(F)c1F)F)CC3CCC2O
InChi:	InChI=1S/C16H19F3O2/c1-16-5-4-8(6-9(16)2-3-12(16)20)10-7-11(17)15(21)14(19)13(10)18/h7-9,12,20-21H,2-6H2,1H3/t8-,9+,12-,16-/m0/s1
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol

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