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0Y3

0Y3
Name:	N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide
Formula:	C54 H66 N8 O14 S2
SMILES:	O=S(=O)(N(OC(C)C)C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
InChi:	InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48-/m1/s1
Definition date:	2012-09-18
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide

RI9

RI9
Name:	N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide
Formula:	C16 H20 F2 N6 O4 S
SMILES:	O=C(Nc1ncnc(c1)NCCO)Nc2c(F)ccc(NS(=O)(=O)CCC)c2F
InChi:	InChI=1S/C16H20F2N6O4S/c1-2-7-29(27,28)24-11-4-3-10(17)15(14(11)18)23-16(26)22-13-8-12(19-5-6-25)20-9-21-13/h3-4,8-9,24-25H,2,5-7H2,1H3,(H3,19,20,21,22,23,26)
Definition date:	2012-04-10
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide

1K7

1K7
Name:	(1S,2S)-2-[(2R)-2-azanyl-4-phenyl-butyl]cyclopropan-1-amine
Formula:	C13 H20 N2
SMILES:	N[CH](CCc1ccccc1)C[CH]2C[CH]2N
InChi:	InChI=1S/C13H20N2/c14-12(8-11-9-13(11)15)7-6-10-4-2-1-3-5-10/h1-5,11-13H,6-9,14-15H2/t11-,12-,13+/m1/s1
Definition date:	2013-03-01
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	(1S,2S)-2-[(2R)-2-azanyl-4-phenyl-butyl]cyclopropan-1-amine

1KR

1KR
Name:	benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:	C32 H43 N3 O6
SMILES:	O=C(NC3CC3CC(NC(=O)C(NC(=O)OCc1ccccc1)C)CCc2ccccc2)C(O)C(C=O)C(C)CC
InChi:	InChI=1S/C32H43N3O6/c1-4-21(2)27(19-36)29(37)31(39)35-28-18-25(28)17-26(16-15-23-11-7-5-8-12-23)34-30(38)22(3)33-32(40)41-20-24-13-9-6-10-14-24/h5-14,19,21-22,25-29,37H,4,15-18,20H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t21-,22-,25+,26+,27-,28-,29+/m0/s1
Definition date:	2013-03-12
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate

1L8

1L8
Name:	8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
Formula:	C23 H25 F4 N3 O3 S
SMILES:	O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(c4)C(F)(F)F
InChi:	InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
Definition date:	2013-03-15
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

1MK

1MK
Name:	chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)
Formula:	C22 H23 Cl F N2 Os S
SMILES:	Fc1ccc(cc1)NC(=S)c2n(cccc2)[Os]4(Cl)C=3(C=CC4(=CC=3)C(C)C)C
InChi:	InChI=1S/C12H9FN2S.C10H14.ClH.Os/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11
Definition date:	2013-04-01
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	chloro[N-(4-fluorophenyl)pyridine-2-carbothioamide-kappaN~1~][1-methyl-4-(propan-2-yl)benzene-kappa~2~C~1~,C~4~]osmium

0SC

0SC
Name:	2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
Formula:	C28 H33 F N6 O2
SMILES:	Fc6ccc1c(ccn1)c6c3nc(N2CCOCC2)c4nc(ccc4n3)CN5CCC(C(O)(C)C)CC5
InChi:	InChI=1S/C28H33FN6O2/c1-28(2,36)18-8-11-34(12-9-18)17-19-3-5-23-25(31-19)27(35-13-15-37-16-14-35)33-26(32-23)24-20-7-10-30-22(20)6-4-21(24)29/h3-7,10,18,30,36H,8-9,11-17H2,1-2H3
Definition date:	2012-05-21
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol

0SD

0SD
Name:	2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
Formula:	C27 H33 N7 O2
SMILES:	n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c6cccc5nncc56
InChi:	InChI=1S/C27H33N7O2/c1-27(2,35)18-8-10-33(11-9-18)17-19-6-7-23-24(29-19)26(34-12-14-36-15-13-34)31-25(30-23)20-4-3-5-22-21(20)16-28-32-22/h3-7,16,18,35H,8-15,17H2,1-2H3,(H,28,32)
Definition date:	2012-05-21
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol

0SE

0SE
Name:	2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
Formula:	C24 H32 N8 O2
SMILES:	n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c5cnc(nc5)N
InChi:	InChI=1S/C24H32N8O2/c1-24(2,33)17-5-7-31(8-6-17)15-18-3-4-19-20(28-18)22(32-9-11-34-12-10-32)30-21(29-19)16-13-26-23(25)27-14-16/h3-4,13-14,17,33H,5-12,15H2,1-2H3,(H2,25,26,27)
Definition date:	2012-05-21
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol

ELJ

ELJ
Name:	chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II)
Formula:	C22 H24 Cl N2 Os S
SMILES:	Cl[Os]2S=C(c1ccccn12)Nc3ccccc3.c1cc(ccc1C(C)C)C
InChi:	InChI=1S/C12H10N2S.C10H14.ClH.Os/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10
Definition date:	2013-03-09
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	chloro(N-phenylpyridine-2-carbothioamide-kappa~2~N~1~,S)osmium - 1-methyl-4-(propan-2-yl)benzene (1:1)

SVY

SVY
Name:	O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
Formula:	C9 H20 N O6 P
SMILES:	O=C(O)C(N)COP(=O)(OC(C)C)OC(C)C
InChi:	InChI=1S/C9H20NO6P/c1-6(2)15-17(13,16-7(3)4)14-5-8(10)9(11)12/h6-8H,5,10H2,1-4H3,(H,11,12)/t8-/m0/s1
Definition date:	2007-02-13
Last modified:	2013-04-11
Identifier:	O-[bis(propan-2-yloxy)phosphoryl]-L-serine

UPV

UPV
Name:	2'-O-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(dihydrogen phosphate)
Formula:	C15 H23 N2 O11 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(OCOC(=O)C(C)(C)C)C2O
InChi:	InChI=1S/C15H23N2O11P/c1-15(2,3)13(20)26-7-25-11-10(19)8(6-27-29(22,23)24)28-12(11)17-5-4-9(18)16-14(17)21/h4-5,8,10-12,19H,6-7H2,1-3H3,(H,16,18,21)(H2,22,23,24)/t8-,10-,11-,12-/m1/s1
Definition date:	2012-07-30
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	2'-O-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(dihydrogen phosphate)

1HR

1HR
Name:	(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid
Formula:	C11 H8 Cl2 O3
SMILES:	O=C(O)C2CC2C(=O)c1ccc(Cl)c(Cl)c1
InChi:	InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1
Definition date:	2013-02-07
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid

1LB

1LB
Name:	(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
Formula:	C11 H10 N4 O
SMILES:	N#CC(C(=O)N)Cc1cc2c(cc1)nnc2
InChi:	InChI=1S/C11H10N4O/c12-5-8(11(13)16)3-7-1-2-10-9(4-7)6-14-15-10/h1-2,4,6,8H,3H2,(H2,13,16)(H,14,15)/t8-/m0/s1
Definition date:	2013-03-18
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide

1LC

1LC
Name:	(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
Formula:	C18 H14 N4 O2
SMILES:	N#CC(C(=O)N)Cc1cccc(c1)C(=O)c3c2cccnc2nc3
InChi:	InChI=1S/C18H14N4O2/c19-9-13(17(20)24)8-11-3-1-4-12(7-11)16(23)15-10-22-18-14(15)5-2-6-21-18/h1-7,10,13H,8H2,(H2,20,24)(H,21,22)/t13-/m1/s1
Definition date:	2013-03-18
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide

1LE

1LE
Name:	(2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide
Formula:	C24 H28 N4 O5
SMILES:	N#CC(C(=O)NC(C)(C)CO)Cc1cc2c(cc1)nnc2c3cc(OC)c(OC)c(OC)c3
InChi:	InChI=1S/C24H28N4O5/c1-24(2,13-29)26-23(30)16(12-25)8-14-6-7-18-17(9-14)21(28-27-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-7,9-11,16,29H,8,13H2,1-5H3,(H,26,30)(H,27,28)/t16-/m0/s1
Definition date:	2013-03-18
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	(2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide

1A9

1A9
Name:	3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
Formula:	C22 H25 N3 O4 S3
SMILES:	O=C4SC=C(c3cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC2CCCCC2)c3)N4
InChi:	InChI=1S/C22H25N3O4S3/c26-20(9-8-15-5-2-1-3-6-15)23-17-11-16(19-14-31-22(27)24-19)12-18(13-17)25-32(28,29)21-7-4-10-30-21/h4,7,10-15,25H,1-3,5-6,8-9H2,(H,23,26)(H,24,27)
Definition date:	2012-11-15
Last modified:	2013-03-29
Release date:	2013-04-03
Identifier:	3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide

Q21

Q21
Name:	(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
Formula:	C25 H19 N3 O3
SMILES:	O=C(Nc1cc2nc(oc2cc1)c3ccncc3)C(Oc5c4ccccc4ccc5)C
InChi:	InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
Definition date:	2013-01-28
Last modified:	2013-03-29
Release date:	2013-04-03
Identifier:	(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide

RU7

RU7
Name:	PARA-CYMENE RUTHENIUM CHLORIDE
Formula:	C10 H14 Cl2 Ru
SMILES:	Cl[Ru]65432(Cl)C1=C6C5(=C4C3=C12C(C)C)C
InChi:	InChI=1S/C10H14.2ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10
Definition date:	2005-05-13
Last modified:	2013-03-25
Identifier:	dichlororuthenium; 1-methyl-4-[(2R)-propan-2-yl]benzene

SV2

SV2
Name:	[{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(phosphonic acid)
Formula:	C11 H19 N5 O9 P2
SMILES:	O=P(O)(O)COCC(COCP(=O)(O)O)Cn1c2NC(=NC(=O)c2nc1)N
InChi:	InChI=1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)
Definition date:	2013-02-20
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	[{2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methyl]propane-1,3-diyl}bis(oxymethanediyl)]bis(phosphonic acid)

1L4

1L4
Name:	N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
Formula:	C23 H25 F N4 O3 S
SMILES:	O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(C#N)c4
InChi:	InChI=1S/C23H25FN4O3S/c24-21-13-19(12-18-6-7-26-15-20(18)21)32(30,31)27-22(23(29)28-8-1-2-9-28)11-16-4-3-5-17(10-16)14-25/h3-5,10,12-13,22,26-27H,1-2,6-9,11,15H2/t22-/m1/s1
Definition date:	2013-03-13
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

15S

15S
Name:	N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide
Formula:	C27 H29 F N4 O3
SMILES:	Fc1ccc(cc1)C5=CCN(C(=O)C(NC(=O)CN4C2c3c(cccc3C(=O)NC2)CC4)C)CC5
InChi:	InChI=1S/C27H29FN4O3/c1-17(27(35)31-12-9-19(10-13-31)18-5-7-21(28)8-6-18)30-24(33)16-32-14-11-20-3-2-4-22-25(20)23(32)15-29-26(22)34/h2-9,17,23H,10-16H2,1H3,(H,29,34)(H,30,33)/t17-,23-/m0/s1
Definition date:	2012-10-16
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide

WT4

WT4
Name:	N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine
Formula:	C14 H25 N3 O6 S2
SMILES:	O=C(NC(C(=O)O)CSC)C(NC(=O)CCCC(C(=O)O)N)CCS
InChi:	InChI=1S/C14H25N3O6S2/c1-25-7-10(14(22)23)17-12(19)9(5-6-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,10+/m0/s1
Definition date:	2013-01-25
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine

1FW

1FW
Name:	(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
Formula:	C20 H21 F N4 O2 S
SMILES:	O=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4CCCCC4
InChi:	InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1
Definition date:	2013-01-18
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide

1FX

1FX
Name:	(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
Formula:	C20 H21 F N4 O3 S
SMILES:	O=C(Nc1nccs1)C(N3C(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4
InChi:	InChI=1S/C20H21FN4O3S/c21-13-6-7-15-14(11-13)18(27)25(20(28)23-15)16(10-12-4-2-1-3-5-12)17(26)24-19-22-8-9-29-19/h6-9,11-12,16H,1-5,10H2,(H,23,28)(H,22,24,26)/t16-/m0/s1
Definition date:	2013-01-18
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide

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