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5AV

5AV
Name:	5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C12 H12 Cl N5 S
SMILES:	c1(cc(nc2n1ncc2)Cl)NCc3c(nc(C)s3)C
InChi:	InChI=1S/C12H12ClN5S/c1-7-9(19-8(2)16-7)6-14-12-5-10(13)17-11-3-4-15-18(11)12/h3-5,14H,6H2,1-2H3
Definition date:	2015-08-31
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

5AY

5AY
Name:	N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C20 H21 N7 O
SMILES:	c1c(nc3n(c1NCc2cnn(c2)C)ncc3)OCC4C(C4)c5ccccn5
InChi:	InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1
Definition date:	2015-08-31
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine

5H2

5H2
Name:	methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate
Formula:	C22 H17 Cl N4 O3 S
SMILES:	c2cc1c3c(CCOc1cc2NC(=O)OC)cc(s3)c4n(cnn4)c5c(cccc5)Cl
InChi:	InChI=1S/C22H17ClN4O3S/c1-29-22(28)25-14-6-7-15-18(11-14)30-9-8-13-10-19(31-20(13)15)21-26-24-12-27(21)17-5-3-2-4-16(17)23/h2-7,10-12H,8-9H2,1H3,(H,25,28)
Definition date:	2015-09-24
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate

6V2

6V2
Name:	(2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide
Formula:	C27 H31 N5 O4 S
SMILES:	CN(CC(=O)NCc1ccc(cc1)C(N)=N)C(=O)[CH](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3
InChi:	InChI=1S/C27H31N5O4S/c1-32(18-25(33)30-17-21-12-14-23(15-13-21)26(28)29)27(34)24(16-20-8-4-2-5-9-20)31-37(35,36)19-22-10-6-3-7-11-22/h2-15,24,31H,16-19H2,1H3,(H3,28,29)(H,30,33)/t24-/m1/s1
Definition date:	2015-03-16
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-N-methyl-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide

3E7

3E7
Name:	1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide
Formula:	C28 H24 N2 O3 S
SMILES:	O=S(=O)(c2c1ccccc1ccc2)n4c3ccc(cc3cc4)C(=O)NC(c5ccccc5)CC
InChi:	InChI=1S/C28H24N2O3S/c1-2-25(21-10-4-3-5-11-21)29-28(31)23-15-16-26-22(19-23)17-18-30(26)34(32,33)27-14-8-12-20-9-6-7-13-24(20)27/h3-19,25H,2H2,1H3,(H,29,31)/t25-/m0/s1
Definition date:	2014-08-08
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide

3ZD

3ZD
Name:	(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide
Formula:	C27 H31 N5 O4 S
SMILES:	C[CH](NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N
InChi:	InChI=1S/C27H31N5O4S/c1-19(26(33)30-17-21-12-14-23(15-13-21)25(28)29)31-27(34)24(16-20-8-4-2-5-9-20)32-37(35,36)18-22-10-6-3-7-11-22/h2-15,19,24,32H,16-18H2,1H3,(H3,28,29)(H,30,33)(H,31,34)/t19-,24+/m0/s1
Definition date:	2015-03-16
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide

42X

42X
Name:	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide
Formula:	C14 H28 N3 O8 P
SMILES:	O=P(OCC(C(O)C(=O)NCCC(=O)NCCNC(=O)CC)(C)C)(O)O
InChi:	InChI=1S/C14H28N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h12,20H,4-9H2,1-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m0/s1
Definition date:	2015-01-23
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide

44Z

44Z
Name:	4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
Formula:	C31 H33 Cl N4 O5
SMILES:	COc1cccc(c1)[CH]2N=C(N([CH]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C
InChi:	InChI=1S/C31H33ClN4O5/c1-19(2)41-26-17-24(40-4)12-13-25(26)30-34-28(21-6-5-7-23(16-21)39-3)29(20-8-10-22(32)11-9-20)36(30)31(38)35-15-14-33-27(37)18-35/h5-13,16-17,19,28-29H,14-15,18H2,1-4H3,(H,33,37)/t28-,29+/m0/s1
Definition date:	2015-03-15
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one

4A6

4A6
Name:	[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium
Formula:	C10 H14 Ru
SMILES:	[Ru]\|1\|2\|3\|4\|5\|C6=C\|1[C]\|2(=C\|3C\|4=[C]\|56=C)=C(C)C
InChi:	InChI=1S/C10H8.Ru/c1-8(2)10-6-4-9(3)5-7-10
Definition date:	2015-02-27
Last modified:	2016-01-22
Release date:	2016-01-27

4SV

4SV
Name:	3-AMINOPYRIDINE-4-CARBOXYLIC ACID
Formula:	C6 H6 N2 O2
SMILES:	Nc1cnccc1C(O)=O
InChi:	InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)
Definition date:	2015-11-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	3-azanylpyridine-4-carboxylic acid

HA6

HA6
Name:	2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one
Formula:	C10 H7 N5 O2
SMILES:	O=C1NC(=Nc2cnccc12)Oc3c[nH]nc3
InChi:	InChI=1S/C10H7N5O2/c16-9-7-1-2-11-5-8(7)14-10(15-9)17-6-3-12-13-4-6/h1-5H,(H,12,13)(H,14,15,16)
Definition date:	2015-11-30
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one

2J4

2J4
Name:	(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Formula:	C7 H12 N2 O4 S
SMILES:	N1=C(SC2OC(C(O)C(O)C12)CO)N
InChi:	InChI=1S/C7H12N2O4S/c8-7-9-3-5(12)4(11)2(1-10)13-6(3)14-7/h2-6,10-12H,1H2,(H2,8,9)/t2-,3-,4-,5-,6-/m1/s1
Definition date:	2008-06-13
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

4MX

4MX
Name:	2,4-bis(oxidanyl)-6-pentyl-benzoic acid
Formula:	C12 H16 O4
SMILES:	CCCCCc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
Definition date:	2015-10-29
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	2,4-bis(oxidanyl)-6-pentyl-benzoic acid

IPJ

IPJ
Name:	4-hydroxy-chalcone
Formula:	C15 H12 O2
SMILES:	Oc1ccc(cc1)C=CC(=O)c2ccccc2
InChi:	InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+
Definition date:	2015-11-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(~{E})-3-(4-hydroxyphenyl)-1-phenyl-prop-2-en-1-one

D6J

D6J
Name:	(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide
Formula:	C29 H35 N5 O4 S
SMILES:	CC[CH](N(C)C(=O)[CH](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N
InChi:	InChI=1S/C29H35N5O4S/c1-3-26(28(35)32-19-22-14-16-24(17-15-22)27(30)31)34(2)29(36)25(18-21-10-6-4-7-11-21)33-39(37,38)20-23-12-8-5-9-13-23/h4-17,25-26,33H,3,18-20H2,1-2H3,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
Definition date:	2015-03-17
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide

AUY

AUY
Name:	3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
Formula:	C12 H12 N2 O2 S
SMILES:	Cc1csc(CNc2cnccc2C(O)=O)c1
InChi:	InChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16)
Definition date:	2015-11-30
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid

NRD

NRD
Name:	(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
Formula:	C6 H17 N O7 P2
SMILES:	NCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O
InChi:	InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
Definition date:	2015-11-16
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid

XEN

XEN
Name:	1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
Formula:	C10 H18 N2 O
SMILES:	CCCCN1C=C(CCC1)C(=O)N
InChi:	InChI=1S/C10H18N2O/c1-2-3-6-12-7-4-5-9(8-12)10(11)13/h8H,2-7H2,1H3,(H2,11,13)
Definition date:	2015-07-21
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide

TZ2

TZ2
Name:	~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine
Formula:	C15 H17 N5
SMILES:	[N-]=[N+]=NCCNc1c2CCCCc2nc3ccccc13
InChi:	InChI=1S/C15H17N5/c16-20-18-10-9-17-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)15/h1,3,5,7H,2,4,6,8-10H2,(H,17,19)
Definition date:	2015-10-29
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine

5NQ

5NQ
Name:	3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
Formula:	C23 H32 N8 O2 S
SMILES:	CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12
InChi:	InChI=1S/C23H32N8O2S/c1-6-9-11-16-14(4)24-21-27-22(28-31(21)15(16)5)34-13-17-25-19-18(29(17)8-3)20(32)26-23(33)30(19)12-10-7-2/h6-13H2,1-5H3,(H,26,32,33)
Definition date:	2015-10-28
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione

5NV

5NV
Name:	8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
Formula:	C17 H17 Cl N8 O2 S
SMILES:	CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13
InChi:	InChI=1S/C17H17ClN8O2S/c1-2-25-11(8-29-16-22-15(19)23-24-16)20-13-12(25)14(27)21-17(28)26(13)7-9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,21,27,28)(H3,19,22,23,24)
Definition date:	2015-10-28
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione

5NZ

5NZ
Name:	6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
Formula:	C41 H43 N8
SMILES:	Nc1ccc2c3ccc(N)cc3[n+](CCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1
InChi:	InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1
Definition date:	2015-10-29
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine

YW2

YW2
Name:	(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:	C34 H44 O3
SMILES:	C5(C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C
InChi:	InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25+,26-,28-,29-,30+,31+,32+,33+,34-/m0/s1
Definition date:	2015-04-02
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

5OU

5OU
Name:	3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
Formula:	C14 H13 Cl N4 O2
SMILES:	CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12
InChi:	InChI=1S/C14H13ClN4O2/c1-2-18-8-16-12-11(18)13(20)17-14(21)19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,20,21)
Definition date:	2015-10-30
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione

TLV

TLV
Name:	(2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid
Formula:	C15 H11 Cl4 N O4
SMILES:	N[CH](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O
InChi:	InChI=1S/C15H11Cl4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
Definition date:	2015-12-09
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid

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