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5V4

5V4
Name:	(1~{R},2~{R})-2,3-dihydro-1~{H}-indene-1,2-diol
Formula:	C9 H10 O2
SMILES:	O[CH]1Cc2ccccc2[CH]1O
InChi:	InChI=1S/C9H10O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-11H,5H2/t8-,9-/m1/s1
Definition date:	2015-12-04
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(1~{R},2~{R})-2,3-dihydro-1~{H}-indene-1,2-diol

62F

62F
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Formula:	C33 H45 N9 O20 P2
SMILES:	Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)c6nc(O)nc(O)c6N([CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)c2cc1C
InChi:	InChI=1S/C33H45N9O20P2/c1-11-3-13-14(4-12(11)2)42(32-26(51)24(49)22(47)17(6-43)60-32)20-29(38-33(53)39-30(20)52)40(13)5-15(44)21(46)16(45)7-58-63(54,55)62-64(56,57)59-8-18-23(48)25(50)31(61-18)41-10-37-19-27(34)35-9-36-28(19)41/h3-4,9-10,15-18,21-26,31-32,43-51H,5-8H2,1-2H3,(H,54,55)(H,56,57)(H2,34,35,36)(H2,38,39,52,53)/t15-,16+,17+,18+,21-,22-,23+,24-,25+,26+,31+,32+/m0/s1
Definition date:	2016-01-15
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

XNL

XNL
Name:	(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
Formula:	C19 H22 N2 O
SMILES:	O[CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4
InChi:	InChI=1S/C19H22N2O/c22-19(14-6-2-1-3-7-14)13-21-17-9-5-4-8-15(17)16-10-11-20-12-18(16)21/h4-5,8-12,14,19,22H,1-3,6-7,13H2/t19-/m0/s1
Definition date:	2015-11-19
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol

LTQ

LTQ
Name:	(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide
Formula:	C16 H21 N5 O4 S2
SMILES:	O=C(NO)C1CSCN1S(=O)(N2CCN(CC2)c3c(cc(cc3)C#N)C)=O
InChi:	InChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1
Definition date:	2015-08-04
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide

OTF

OTF
Name:	(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
Formula:	C20 H15 F2 N3 O2
SMILES:	ONC(=O)[C]1(F)[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
InChi:	InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1
Definition date:	2015-05-22
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

1UC

1UC
Name:	(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
Formula:	C7 H7 N O5
SMILES:	O=C(O)C(=C(/C=CC=O)C(=O)O)/N
InChi:	InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+
Definition date:	2013-06-05
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid

43Z

43Z
Name:	Optactamide
Formula:	C13 H15 Cl F N O3
SMILES:	O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2
InChi:	InChI=1S/C13H15ClFNO3/c14-12-7(2-1-3-9(12)15)6-16-13(19)8-4-10(17)11(18)5-8/h1-3,8,10-11,17-18H,4-6H2,(H,16,19)/t8-,10+,11-
Definition date:	2015-02-03
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(1r,3R,4S)-N-(2-chloro-3-fluorobenzyl)-3,4-dihydroxycyclopentanecarboxamide

50R

50R
Name:	4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide
Formula:	C15 H11 I N2 O2 S
SMILES:	c1(C(NC)=O)sc2cncc(c2c1)Oc3ccc(cc3)I
InChi:	InChI=1S/C15H11IN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19)
Definition date:	2015-07-08
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide

5A6

5A6
Name:	(2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid
Formula:	C11 H20 N4 O3
SMILES:	O=C(C(N)CCc1nnc(CCCCCN)o1)O
InChi:	InChI=1S/C11H20N4O3/c12-7-3-1-2-4-9-14-15-10(18-9)6-5-8(13)11(16)17/h8H,1-7,12-13H2,(H,16,17)/t8-/m0/s1
Definition date:	2015-08-28
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid

62V

62V
Name:	6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
Formula:	C18 H13 Cl N2 O
SMILES:	c1c(ccc(c1)Cl)C=2c4c(c3c(CN=2)onc3C)cccc4
InChi:	InChI=1S/C18H13ClN2O/c1-11-17-14-4-2-3-5-15(14)18(20-10-16(17)22-21-11)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
Definition date:	2016-01-18
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine

64A

64A
Name:	{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid
Formula:	C13 H16 N2 O7
SMILES:	C1(=O)C(C)=CN(C(N1)=O)C2CCC(OC(C(=O)O)C(=O)O)C2
InChi:	InChI=1S/C13H16N2O7/c1-6-5-15(13(21)14-10(6)16)7-2-3-8(4-7)22-9(11(17)18)12(19)20/h5,7-9H,2-4H2,1H3,(H,17,18)(H,19,20)(H,14,16,21)/t7-,8+/m1/s1
Definition date:	2016-01-24
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid

5SZ

5SZ
Name:	6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
Formula:	C20 H15 F N6 O2
SMILES:	C[CH](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5
InChi:	InChI=1S/C20H15FN6O2/c1-11-8-17(29-25-11)13-9-15(21)19-24-23-18(27(19)10-13)12(2)26-7-5-16-14(20(26)28)4-3-6-22-16/h3-10,12H,1-2H3/t12-/m1/s1
Definition date:	2015-11-25
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one

5T1

5T1
Name:	6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one
Formula:	C23 H22 F N7 O3
SMILES:	COCCOc1cnc2C=CN([CH](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1
InChi:	InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1
Definition date:	2015-11-25
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one

5Y2

5Y2
Name:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
Formula:	C19 H19 N7 O
SMILES:	CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C
InChi:	InChI=1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25)
Definition date:	2016-01-03
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide

5Y3

5Y3
Name:	~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
Formula:	C21 H25 N9 O
SMILES:	CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
InChi:	InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
Definition date:	2016-01-03
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide

5Y4

5Y4
Name:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide
Formula:	C23 H29 N9 O
SMILES:	CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
InChi:	InChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29)
Definition date:	2016-01-03
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide

RSQ

RSQ
Name:	5-formylcytidine 5'-(dihydrogen phosphate)
Formula:	C10 H14 N3 O9 P
SMILES:	P(O)(O)(OCC2C(C(C(N1C(N=C(N)C(C=O)=C1)=O)O2)O)O)=O
InChi:	InChI=1S/C10H14N3O9P/c11-8-4(2-14)1-13(10(17)12-8)9-7(16)6(15)5(22-9)3-21-23(18,19)20/h1-2,5-7,9,15-16H,3H2,(H2,11,12,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
Definition date:	2010-01-25
Last modified:	2016-02-04
Identifier:	5-formylcytidine 5'-(dihydrogen phosphate)

S2O

S2O
Name:	4-(2-hydroxyethyl)benzenesulfonamide
Formula:	C8 H11 N O3 S
SMILES:	O=S(=O)(N)c1ccc(cc1)CCO
InChi:	InChI=1S/C8H11NO3S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2,(H2,9,11,12)
Definition date:	2015-03-24
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	4-(2-hydroxyethyl)benzenesulfonamide

EVO

EVO
Name:	(3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one
Formula:	C14 H10 N2 O
SMILES:	O=C2C(c1c(cccc1)N2)=[C@H]c3cnccc3
InChi:	InChI=1S/C14H10N2O/c17-14-12(8-10-4-3-7-15-9-10)11-5-1-2-6-13(11)16-14/h1-9H,(H,16,17)/b12-8+
Definition date:	2015-07-24
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	(3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one

H79

H79
Name:	[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron
Formula:	C20 H15 Fe N4 O2
SMILES:	C[CH]1N[CH]([CH](O)[CH]1O)c2cn(CC=CC3([Fe])CCCC3)nn2.C4CCCC4
InChi:	InChI=1S/C15H19N4O2.C5H5.Fe/c1-10-14(20)15(21)13(16-10)12-9-19(18-17-12)8-4-7-11-5-2-3-6-11
Definition date:	2016-01-13
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron

31A

31A
Name:	N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
Formula:	C21 H25 N3 O3
SMILES:	O=C(c2c(OC1CCNCC1)cccc2)NC(=[N@H])Cc3cccc(OC)c3
InChi:	InChI=1S/C21H25N3O3/c1-26-17-6-4-5-15(13-17)14-20(22)24-21(25)18-7-2-3-8-19(18)27-16-9-11-23-12-10-16/h2-8,13,16,23H,9-12,14H2,1H3,(H2,22,24,25)
Definition date:	2013-10-10
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	N-[(1E)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)benzamide

3UO

3UO
Name:	2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide
Formula:	C16 H16 N4 O3
SMILES:	O=C(Nc1nccc(c1)C(=O)Nc2c(OC)ccnc2)C3CC3
InChi:	InChI=1S/C16H16N4O3/c1-23-13-5-6-17-9-12(13)19-16(22)11-4-7-18-14(8-11)20-15(21)10-2-3-10/h4-10H,2-3H2,1H3,(H,19,22)(H,18,20,21)
Definition date:	2014-11-05
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide

3UP

3UP
Name:	2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
Formula:	C21 H18 N4 O2
SMILES:	O=C(Nc1nccc(c1)C(=O)Nc3c(c2ccccc2)ccnc3)C4CC4
InChi:	InChI=1S/C21H18N4O2/c26-20(15-6-7-15)25-19-12-16(8-11-23-19)21(27)24-18-13-22-10-9-17(18)14-4-2-1-3-5-14/h1-5,8-13,15H,6-7H2,(H,24,27)(H,23,25,26)
Definition date:	2014-11-05
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide

44E

44E
Name:	(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
Formula:	C15 H29 O8 P
SMILES:	O=C(OC(COP(=O)(O)O)COC(=O)CCCCC)CCCCC
InChi:	InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
Definition date:	2015-02-03
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate

44G

44G
Name:	(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
Formula:	C18 H35 O10 P
SMILES:	O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCC)CCCCC
InChi:	InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
Definition date:	2015-02-03
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate

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