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3ZS

3ZS
Name:	(1R,5S)-6-oxabicyclo[3.1.0]hexane
Formula:	C5 H8 O
SMILES:	O1C2CCCC12
InChi:	InChI=1S/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2/t4-,5+
Definition date:	2014-12-19
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	(1R,5S)-6-oxabicyclo[3.1.0]hexane

40O

40O
Name:	(1R,2R)-cyclohexane-1,2-diol
Formula:	C6 H12 O2
SMILES:	OC1CCCCC1O
InChi:	InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
Definition date:	2015-01-06
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	(1R,2R)-cyclohexane-1,2-diol

48X

48X
Name:	3-(phosphonooxy)propanoic acid
Formula:	C3 H7 O6 P
SMILES:	O=P(OCCC(=O)O)(O)O
InChi:	InChI=1S/C3H7O6P/c4-3(5)1-2-9-10(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
Definition date:	2015-02-14
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	3-(phosphonooxy)propanoic acid

4AJ

4AJ
Name:	2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
Formula:	C14 H8 Cl2 N2 O3
SMILES:	Clc3c(O)c(Cl)cc(c1nnc(o1)c2cccc(O)c2)c3
InChi:	InChI=1S/C14H8Cl2N2O3/c15-10-5-8(6-11(16)12(10)20)14-18-17-13(21-14)7-2-1-3-9(19)4-7/h1-6,19-20H
Definition date:	2015-02-20
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol

4B8

4B8
Name:	2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
Formula:	C14 H8 Cl2 N2 O3
SMILES:	Clc3c(O)c(Cl)cc(c1nnc(o1)c2ccc(O)cc2)c3
InChi:	InChI=1S/C14H8Cl2N2O3/c15-10-5-8(6-11(16)12(10)20)14-18-17-13(21-14)7-1-3-9(19)4-2-7/h1-6,19-20H
Definition date:	2015-02-25
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol

4TO

4TO
Name:	(4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
Formula:	C26 H20 F3 N5 O2
SMILES:	FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C4CN3CC4)C(=O)Nc5cc(ccc5)c6ocnc6
InChi:	InChI=1S/C26H20F3N5O2/c27-26(28,29)18-5-1-3-16(11-18)21-7-8-22-24(32-21)34(20-9-10-33(22)14-20)25(35)31-19-6-2-4-17(12-19)23-13-30-15-36-23/h1-8,11-13,15,20H,9-10,14H2,(H,31,35)/t20-/m0/s1
Definition date:	2015-05-22
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	(4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide

4TQ

4TQ
Name:	(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
Formula:	C26 H22 F3 N5 O2
SMILES:	FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C(CN3C)C)C(=O)Nc4cc(ccc4)c5ocnc5
InChi:	InChI=1S/C26H22F3N5O2/c1-16-14-33(2)22-10-9-21(17-5-3-7-19(11-17)26(27,28)29)32-24(22)34(16)25(35)31-20-8-4-6-18(12-20)23-13-30-15-36-23/h3-13,15-16H,14H2,1-2H3,(H,31,35)/t16-/m0/s1
Definition date:	2015-05-22
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide

4V8

4V8
Name:	1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
Formula:	C23 H21 N5 O
SMILES:	c5(c1ccncc1)c4CN(C=2C=CN(C(C=2)=O)Cc3ccccc3)CCc4nn5
InChi:	InChI=1S/C23H21N5O/c29-22-14-19(8-12-28(22)15-17-4-2-1-3-5-17)27-13-9-21-20(16-27)23(26-25-21)18-6-10-24-11-7-18/h1-8,10-12,14H,9,13,15-16H2,(H,25,26)
Definition date:	2015-06-04
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one

4V9

4V9
Name:	3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
Formula:	C17 H15 F N4
SMILES:	c1(ccccn1)N4Cc3c(c2ccc(F)cc2)nnc3CC4
InChi:	InChI=1S/C17H15FN4/c18-13-6-4-12(5-7-13)17-14-11-22(10-8-15(14)20-21-17)16-3-1-2-9-19-16/h1-7,9H,8,10-11H2,(H,20,21)
Definition date:	2015-06-04
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

4VB

4VB
Name:	4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
Formula:	C16 H15 N5 O
SMILES:	c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4
InChi:	InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20)
Definition date:	2015-06-04
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one

G61

G61
Name:	tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
Formula:	C34 H46 N2 O8 S
SMILES:	O(C)c1ccc(cc1)S(=O)(=O)N(CC(C(Cc2cc(ccc2)c3cc(cc(c3)OC)OC)NC(=O)OC(C)(C)C)O)CC(C)C
InChi:	InChI=1S/C34H46N2O8S/c1-23(2)21-36(45(39,40)30-14-12-27(41-6)13-15-30)22-32(37)31(35-33(38)44-34(3,4)5)17-24-10-9-11-25(16-24)26-18-28(42-7)20-29(19-26)43-8/h9-16,18-20,23,31-32,37H,17,21-22H2,1-8H3,(H,35,38)/t31-,32+/m0/s1
Definition date:	2015-05-04
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate

G64

G64
Name:	N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide
Formula:	C37 H46 N4 O7 S
SMILES:	c4(ccc(S(=O)(N(CC(O)C(NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc2nc(oc2C)C)Cc3ccccc3)CC(C)C)=O)cc4)OC
InChi:	InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1
Definition date:	2015-04-28
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide

4DV

4DV
Name:	3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid
Formula:	C34 H31 Cl F N O2
SMILES:	O=C(O)C(Cc5n(Cc1ccc(Cl)cc1)c2c(cc(cc2)c3ccc(c(c3)F)c4ccccc4C)c5C)(C)C
InChi:	InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
Definition date:	2015-03-04
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid

4GJ

4GJ
Name:	3-(pyridin-4-yldisulfanyl)-L-alanine
Formula:	C8 H10 N2 O2 S2
SMILES:	n1ccc(SSCC(N)C(O)=O)cc1
InChi:	InChI=1S/C8H10N2O2S2/c9-7(8(11)12)5-13-14-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1
Definition date:	2015-03-17
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	3-(pyridin-4-yldisulfanyl)-L-alanine

4PF

4PF
Name:	(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
Formula:	C9 H21 N O3
SMILES:	COCCOC(C)COCC(C)N
InChi:	InChI=1S/C9H21NO3/c1-8(10)6-12-7-9(2)13-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1
Definition date:	2015-05-01
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine

4PK

4PK
Name:	N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
Formula:	C34 H51 N7 O7
SMILES:	c2c(COC(=O)NC(C(NC(C(C)C)C(=O)NC(C(O)CC(=O)NCCc1ccccc1)CC(C)C)=O)CCONC(=N)N)cccc2
InChi:	InChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1
Definition date:	2015-05-01
Last modified:	2015-07-10
Release date:	2015-07-15
Identifier:	N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide

T40

T40
Name:	5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
Formula:	C21 H23 N3 O
SMILES:	O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCNCC3)C
InChi:	InChI=1S/C21H23N3O/c1-15-3-2-4-18-19(15)13-20(23-21(18)25)17-7-5-16(6-8-17)14-24-11-9-22-10-12-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
Definition date:	2014-07-28
Last modified:	2015-07-02
Release date:	2015-07-07
Identifier:	5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one

N1P

N1P
Name:	1-nitropropane
Formula:	C3 H7 N O2
SMILES:	[O-][N+](=O)CCC
InChi:	InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
Definition date:	2014-06-10
Last modified:	2015-07-02
Release date:	2015-07-07
Identifier:	1-nitropropane

3QL

3QL
Name:	N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide
Formula:	C16 H26 N2 O10
SMILES:	O=C(NC3C(O)C(O)C(OC3OC1C(O)C(NC(=O)C)C2OC1CO2)CO)C
InChi:	InChI=1S/C16H26N2O10/c1-5(20)17-9-12(23)11(22)7(3-19)26-16(9)28-14-8-4-25-15(27-8)10(13(14)24)18-6(2)21/h7-16,19,22-24H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1
Definition date:	2014-10-08
Last modified:	2015-07-02
Release date:	2015-07-07
Identifier:	N-[(1R,2S,3R,4R,5R)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3-hydroxy-6,8-dioxabicyclo[3.2.1]oct-4-yl]acetamide (non-preferred name)

3VS

3VS
Name:	4-(1H-imidazol-1-yl)benzamide
Formula:	C10 H9 N3 O
SMILES:	O=C(c1ccc(cc1)n2ccnc2)N
InChi:	InChI=1S/C10H9N3O/c11-10(14)8-1-3-9(4-2-8)13-6-5-12-7-13/h1-7H,(H2,11,14)
Definition date:	2014-11-18
Last modified:	2015-07-02
Release date:	2015-07-07
Identifier:	4-(1H-imidazol-1-yl)benzamide

3VW

3VW
Name:	phenyl(piperidin-4-yl)methanone
Formula:	C12 H15 N O
SMILES:	O=C(c1ccccc1)C2CCNCC2
InChi:	InChI=1S/C12H15NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-5,11,13H,6-9H2
Definition date:	2014-11-20
Last modified:	2015-07-02
Release date:	2015-07-07
Identifier:	phenyl(piperidin-4-yl)methanone

3VX

3VX
Name:	N-(1-oxo-1H-inden-5-yl)acetamide
Formula:	C11 H9 N O2
SMILES:	O=C(Nc1cc2c(cc1)C(=O)C=C2)C
InChi:	InChI=1S/C11H9NO2/c1-7(13)12-9-3-4-10-8(6-9)2-5-11(10)14/h2-6H,1H3,(H,12,13)
Definition date:	2014-11-21
Last modified:	2015-07-02
Release date:	2015-07-07
Identifier:	N-(1-oxo-1H-inden-5-yl)acetamide

3W1

3W1
Name:	1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine
Formula:	C11 H12 Cl N3
SMILES:	Clc1cn(nc1)Cc2ccc(cc2)CN
InChi:	InChI=1S/C11H12ClN3/c12-11-6-14-15(8-11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,5,7,13H2
Definition date:	2014-11-21
Last modified:	2015-07-02
Release date:	2015-07-07
Identifier:	1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine

37Z

37Z
Name:	sym-homospermidine
Formula:	C8 H21 N3
SMILES:	NCCCCNCCCCN
InChi:	InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
Definition date:	2014-07-02
Last modified:	2015-07-02
Release date:	2015-07-07
Identifier:	N-(4-aminobutyl)butane-1,4-diamine

3DN

3DN
Name:	3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one
Formula:	C24 H29 N3 O
SMILES:	O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCC(N(C)C)CC3)C
InChi:	InChI=1S/C24H29N3O/c1-17-5-4-6-21-22(17)15-23(25-24(21)28)19-9-7-18(8-10-19)16-27-13-11-20(12-14-27)26(2)3/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28)
Definition date:	2014-07-29
Last modified:	2015-07-02
Release date:	2015-07-07
Identifier:	3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one

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