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3EO

3EO
Name:	(4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide
Formula:	C37 H46 N6 O7 S2
SMILES:	O=S(=O)(NC(=O)C12NC(=O)N3C(C(=O)N(C)CCCCC=CC2C1)CC3COc5cc(nc4cc(OC)ccc45)c6nc(cs6)C(C)C)C7(C)CC7
InChi:	InChI=1S/C37H46N6O7S2/c1-22(2)29-21-51-32(39-29)28-18-31(26-12-11-25(49-5)17-27(26)38-28)50-20-24-16-30-33(44)42(4)15-9-7-6-8-10-23-19-37(23,40-35(46)43(24)30)34(45)41-52(47,48)36(3)13-14-36/h8,10-12,17-18,21-24,30H,6-7,9,13-16,19-20H2,1-5H3,(H,40,46)(H,41,45)/b10-8-/t23-,24+,30+,37-/m1/s1
Definition date:	2014-08-01
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide

3ER

3ER
Name:	(2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid
Formula:	C9 H10 Cl N O4 S
SMILES:	Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)O
InChi:	InChI=1S/C9H10ClNO4S/c1-16(14,15)11-8(9(12)13)6-3-2-4-7(10)5-6/h2-5,8,11H,1H3,(H,12,13)/t8-/m0/s1
Definition date:	2014-08-12
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid

3EU

3EU
Name:	(3,5-dichlorophenyl)acetic acid
Formula:	C8 H6 Cl2 O2
SMILES:	Clc1cc(cc(Cl)c1)CC(=O)O
InChi:	InChI=1S/C8H6Cl2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
Definition date:	2014-08-12
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(3,5-dichlorophenyl)acetic acid

3F4

3F4
Name:	2-(4-hydroxyphenyl)-3H-quinazolin-4-one
Formula:	C14 H10 N2 O2
SMILES:	O=C2c3ccccc3N=C(c1ccc(O)cc1)N2
InChi:	InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)13-15-12-4-2-1-3-11(12)14(18)16-13/h1-8,17H,(H,15,16,18)
Definition date:	2013-06-20
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	2-(4-hydroxyphenyl)quinazolin-4(3H)-one

3FW

3FW
Name:	1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine
Formula:	C6 H8 N4
SMILES:	[N@H]=Cc1nc(ccn1)CN
InChi:	InChI=1S/C6H8N4/c7-3-5-1-2-9-6(4-8)10-5/h1-2,4,8H,3,7H2/b8-4-
Definition date:	2014-08-12
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine

3GM

3GM
Name:	(2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:	C26 H30 N2 O7
SMILES:	O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3CC4NC(=O)CCCN
InChi:	InChI=1S/C26H30N2O7/c27-11-3-6-22(29)28-20-13-15-4-1-2-5-18(15)19(20)12-16-7-9-21-25(24(16)26(32)33)34-14-17(35-21)8-10-23(30)31/h1-2,4-5,7,9,17,19-20H,3,6,8,10-14,27H2,(H,28,29)(H,30,31)(H,32,33)/t17-,19+,20-/m0/s1
Definition date:	2013-11-13
Last modified:	2014-09-05
Release date:	2013-11-20
Identifier:	(2S)-6-({(1R,2S)-2-[(4-aminobutanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

3GT

3GT
Name:	(3beta,4beta,5beta,10beta,11E,13E)-maytansine
Formula:	C34 H46 Cl N3 O10
SMILES:	O=C(N(C)C(C(=O)OC3CC(=O)N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(OC)C2(O)NC(=O)OC(C2)C(C)C4OC34C)C)C)C)C
InChi:	InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1
Definition date:	2014-08-17
Last modified:	2014-09-05
Release date:	2014-08-27
Identifier:	(3beta,4beta,5beta,10beta,11E,13E)-maytansine

3I6

3I6
Name:	4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE
Formula:	C13 H16 Br N5 O3 S
SMILES:	O=S(=O)(N)c1ccc(cc1)Nc2nc(c(Br)cn2)NC(C)CO
InChi:	InChI=1S/C13H16BrN5O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)/t8-/m1/s1
Definition date:	2013-03-26
Last modified:	2014-09-05
Release date:	2013-09-04
Identifier:	4-[(5-bromo-4-{[(2R)-1-hydroxypropan-2-yl]amino}pyrimidin-2-yl)amino]benzenesulfonamide

3JE

3JE
Name:	triphenyl(phenylethynyl)phosphonium
Formula:	C26 H20 P
SMILES:	C(#C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)c4ccccc4
InChi:	InChI=1S/C26H20P/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H/q+1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	triphenyl(phenylethynyl)phosphonium

3JF

3JF
Name:	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C24 H32 N4 O4 S
SMILES:	O=C(NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C
InChi:	InChI=1S/C24H32N4O4S/c1-14-20(33-13-26-14)17-8-6-16(7-9-17)11-25-22(31)19-10-18(30)12-28(19)23(32)21(24(3,4)5)27-15(2)29/h6-9,13,18-19,21,30H,10-12H2,1-5H3,(H,25,31)(H,27,29)/t18-,19+,21-/m1/s1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JG

3JG
Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
Formula:	C21 H27 N3 O4
SMILES:	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)CC(C)(C)C
InChi:	InChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide

3JH

3JH
Name:	N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C30 H43 N5 O5 S
SMILES:	O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)CC(C)C)C
InChi:	InChI=1S/C30H43N5O5S/c1-17(2)12-23(33-19(4)36)27(38)34-26(30(5,6)7)29(40)35-15-22(37)13-24(35)28(39)31-14-20-8-10-21(11-9-20)25-18(3)32-16-41-25/h8-11,16-17,22-24,26,37H,12-15H2,1-7H3,(H,31,39)(H,33,36)(H,34,38)/t22-,23+,24+,26-/m1/s1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JJ

3JJ
Name:	N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C30 H43 N5 O5 S
SMILES:	O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C(C)(C)C)C
InChi:	InChI=1S/C30H43N5O5S/c1-17-23(41-16-32-17)20-11-9-19(10-12-20)14-31-26(38)22-13-21(37)15-35(22)28(40)25(30(6,7)8)34-27(39)24(29(3,4)5)33-18(2)36/h9-12,16,21-22,24-25,37H,13-15H2,1-8H3,(H,31,38)(H,33,36)(H,34,39)/t21-,22+,24-,25-/m1/s1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JK

3JK
Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide
Formula:	C22 H29 N3 O4
SMILES:	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2C)cc3)CC(C)(C)C
InChi:	InChI=1S/C22H29N3O4/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,13,17-18,26H,9-12H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide

3JO

3JO
Name:	N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C33 H41 N5 O5 S
SMILES:	O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)Cc4ccccc4)C
InChi:	InChI=1S/C33H41N5O5S/c1-20-28(44-19-35-20)24-13-11-23(12-14-24)17-34-31(42)27-16-25(40)18-38(27)32(43)29(33(3,4)5)37-30(41)26(36-21(2)39)15-22-9-7-6-8-10-22/h6-14,19,25-27,29,40H,15-18H2,1-5H3,(H,34,42)(H,36,39)(H,37,41)/t25-,26+,27+,29-/m1/s1
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JS

3JS
Name:	(4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C23 H28 N4 O5 S
SMILES:	O=C(N1CC(O)CC1C(=O)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4)C
InChi:	InChI=1S/C23H28N4O5S/c1-13-21(33-12-25-13)16-5-3-15(4-6-16)9-24-22(31)19-7-17(29)11-27(19)23(32)20-8-18(30)10-26(20)14(2)28/h3-6,12,17-20,29-30H,7-11H2,1-2H3,(H,24,31)/t17-,18-,19+,20+/m1/s1
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JT

3JT
Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C21 H27 N3 O3 S
SMILES:	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2)cc3)CC(C)(C)C
InChi:	InChI=1S/C21H27N3O3S/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JU

3JU
Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C22 H29 N3 O3 S
SMILES:	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)CC(C)(C)C
InChi:	InChI=1S/C22H29N3O3S/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,13,17-18,26H,9-12H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JV

3JV
Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C22 H29 N3 O3 S
SMILES:	O=C(N1CC(O)CC1C(=O)NCc3cc(c(c2scnc2)cc3)C)CC(C)(C)C
InChi:	InChI=1S/C22H29N3O3S/c1-14-7-15(5-6-17(14)19-11-23-13-29-19)10-24-21(28)18-8-16(26)12-25(18)20(27)9-22(2,3)4/h5-7,11,13,16,18,26H,8-10,12H2,1-4H3,(H,24,28)/t16-,18+/m1/s1
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JW

3JW
Name:	Baricitinib
Formula:	C16 H17 N7 O2 S
SMILES:	O=S(=O)(N4CC(n3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC
InChi:	InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	{1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile

MM9

MM9
Name:	(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
Formula:	C24 H36 N6 O3
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)N(C)C)C2CCCCC2)CC3
InChi:	InChI=1S/C24H36N6O3/c1-29(2)20(31)15-27-21(17-6-4-3-5-7-17)24(33)30-13-12-19(30)23(32)28-14-16-8-10-18(11-9-16)22(25)26/h8-11,17,19,21,27H,3-7,12-15H2,1-2H3,(H3,25,26)(H,28,32)/t19-,21+/m0/s1
Definition date:	2012-09-14
Last modified:	2014-09-05
Release date:	2013-01-11
Identifier:	(2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(dimethylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide

A4V

A4V
Name:	3-benzyladenine
Formula:	C12 H12 N5
SMILES:	n2c[n+](c1c(ncn1)c2N)Cc3ccccc3
InChi:	InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)/p+1
Definition date:	2013-06-04
Last modified:	2014-09-05
Release date:	2013-06-19
Identifier:	6-amino-3-benzyl-9H-purin-3-ium

A64

A64
Name:	4'-ISOPROPYLFLAVONE
Formula:	C18 H16 O2
SMILES:	O=C1c3c(OC(=C1)c2ccc(cc2)C(C)C)cccc3
InChi:	InChI=1S/C18H16O2/c1-12(2)13-7-9-14(10-8-13)18-11-16(19)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3
Definition date:	2013-06-07
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	2-[4-(propan-2-yl)phenyl]-4H-chromen-4-one

A6J

A6J
Name:	(3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
Formula:	C28 H28 F8 N2 O15 S2
SMILES:	Fc1c(F)c(OC)c(F)c(F)c1C(=O)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)C4OS(=O)(=O)O)CO
InChi:	InChI=1S/C28H28F8N2O15S2/c1-49-22-13(33)9(29)7(10(30)14(22)34)25(44)37-17-19(41)5(3-39)51-27(21(17)43)54-28-24(53-55(46,47)48)18(20(42)6(4-40)52-28)38-26(45)8-11(31)15(35)23(50-2)16(36)12(8)32/h5-6,17-21,24,27-28,39-43H,3-4H2,1-2H3,(H,37,44)(H,38,45)(H,46,47,48)/t5-,6-,17+,18+,19+,20+,21-,24-,27+,28+/m1/s1
Definition date:	2013-05-07
Last modified:	2014-09-05
Release date:	2014-05-21
Identifier:	3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-2-O-sulfo-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside

A8P

A8P
Name:	8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol
Formula:	C23 H42 N7 O12 P2
SMILES:	O=P(OCC1[NH2+]CC(O)C1O)(O)OP(=O)(O)OCC4OC(n3c(nc2c(ncnc23)N)NCCCCCCCC)C(O)C4O
InChi:	InChI=1S/C23H41N7O12P2/c1-2-3-4-5-6-7-8-25-23-29-16-20(24)27-12-28-21(16)30(23)22-19(34)18(33)15(41-22)11-40-44(37,38)42-43(35,36)39-10-13-17(32)14(31)9-26-13/h12-15,17-19,22,26,31-34H,2-11H2,1H3,(H,25,29)(H,35,36)(H,37,38)(H2,24,27,28)/p+1/t13-,14+,15-,17-,18-,19-,22-/m1/s1
Definition date:	2012-07-10
Last modified:	2014-09-05
Release date:	2012-12-14
Identifier:	5'-O-[(S)-{[(R)-{[(2R,3R,4S)-3,4-dihydroxypyrrolidinium-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-8-(octylamino)adenosine

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230744

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