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4Q3

4Q3
Name:	N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide
Formula:	C27 H29 Cl F N5 O2
SMILES:	c2c(c1cc(NC(=O)C)nn1C(C)C)ccc(c2N4CC3CC3C4)N(C(c5c(cccc5Cl)F)=O)C
InChi:	InChI=1S/C27H29ClFN5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)/t18-,19+
Definition date:	2015-05-07
Last modified:	2015-06-12
Release date:	2015-06-17
Identifier:	N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide

4QO

4QO
Name:	2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
Formula:	C22 H26 Cl N3 O2
SMILES:	c2c(NC(NC(C)(C)c1cc(ccc1)/C(C)=C)=O)cc(C(=O)N(C)C)c(c2)Cl
InChi:	InChI=1S/C22H26ClN3O2/c1-14(2)15-8-7-9-16(12-15)22(3,4)25-21(28)24-17-10-11-19(23)18(13-17)20(27)26(5)6/h7-13H,1H2,2-6H3,(H2,24,25,28)
Definition date:	2015-05-12
Last modified:	2015-06-12
Release date:	2015-06-17
Identifier:	2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide

Q67

Q67
Name:	N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
Formula:	C21 H16 Cl2 N4 O2
SMILES:	O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl
InChi:	InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1
Definition date:	2015-05-12
Last modified:	2015-06-12
Release date:	2015-06-17
Identifier:	N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide

R30

R30
Name:	N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
Formula:	C22 H21 N5 O2 S
SMILES:	O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cscc2)Cn3nnc4c3cccc4
InChi:	InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)
Definition date:	2015-03-06
Last modified:	2015-06-12
Release date:	2015-06-17
Identifier:	N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide

4U8

4U8
Name:	5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid
Formula:	C28 H29 N O3
SMILES:	O(c4ccc(n1c(C(O)=O)cc3c1ccc(c2ccc(cc2)C(C)(C)C)c3)cc4)C(C)C
InChi:	InChI=1S/C28H29NO3/c1-18(2)32-24-13-11-23(12-14-24)29-25-15-8-20(16-21(25)17-26(29)27(30)31)19-6-9-22(10-7-19)28(3,4)5/h6-18H,1-5H3,(H,30,31)
Definition date:	2015-05-27
Last modified:	2015-06-05
Release date:	2015-06-10
Identifier:	5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid

FH9

FH9
Name:	(2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid
Formula:	C21 H40 N4 O4
SMILES:	CC(C)CCNC(=O)[CH](CC1CCCCC1)NC(=O)N[CH](CCCCN)C(O)=O
InChi:	InChI=1S/C21H40N4O4/c1-15(2)11-13-23-19(26)18(14-16-8-4-3-5-9-16)25-21(29)24-17(20(27)28)10-6-7-12-22/h15-18H,3-14,22H2,1-2H3,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+/m0/s1
Definition date:	2015-03-27
Last modified:	2015-05-29
Release date:	2015-06-03
Identifier:	(2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid

GWX

GWX
Name:	(2S)-6-AMINO-2-[[(1R)-1-(CYCLOHEXYLMETHYL)-2-OXO-2-[[(2S)-1,7,7-TRIMETHYLNORBORNAN-2-YL]AMINO]ETHYL]ARBAMOYLAMINO]HEXANOIC ACID
Formula:	C26 H46 N4 O4
SMILES:	CC1(C)[CH]2CC[C]1(C)[CH](C2)NC(=O)[CH](CC3CCCCC3)NC(=O)N[CH](CCCCN)C(O)=O
InChi:	InChI=1S/C26H46N4O4/c1-25(2)18-12-13-26(25,3)21(16-18)30-22(31)20(15-17-9-5-4-6-10-17)29-24(34)28-19(23(32)33)11-7-8-14-27/h17-21H,4-16,27H2,1-3H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18-,19+,20-,21+,26+/m1/s1
Definition date:	2015-03-27
Last modified:	2015-05-29
Release date:	2015-06-03
Identifier:	(2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-oxidanylidene-1-[[(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid

A5V

A5V
Name:	(1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
Formula:	C16 H25 N O2
SMILES:	O(c1cc(ccc1)C(O)CCN)CC2CCCCC2
InChi:	InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m0/s1
Definition date:	2015-01-07
Last modified:	2015-05-22
Release date:	2015-05-27
Identifier:	(1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol

A8V

A8V
Name:	(1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
Formula:	C16 H24 O3
SMILES:	OC(CCO)c2cc(OCC1CCCCC1)ccc2
InChi:	InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m0/s1
Definition date:	2015-04-27
Last modified:	2015-05-22
Release date:	2015-05-27
Identifier:	(1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol

A9V

A9V
Name:	(1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
Formula:	C16 H24 O3
SMILES:	OC(c1cccc(c1)OCC2CCCCC2)CCO
InChi:	InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m1/s1
Definition date:	2015-04-27
Last modified:	2015-05-22
Release date:	2015-05-27
Identifier:	(1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol

CQ3

CQ3
Name:	N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
Formula:	C18 H22 Cl N5 O2
SMILES:	CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl
InChi:	InChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24)
Definition date:	2015-04-13
Last modified:	2015-05-22
Release date:	2015-05-27
Identifier:	N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide

4L5

4L5
Name:	2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
Formula:	C17 H19 N5 O2
SMILES:	c1(ccc(C(N)=O)c(c1)OC)c3n2c(ccc(n2)NC(C)C)nc3
InChi:	InChI=1S/C17H19N5O2/c1-10(2)20-15-6-7-16-19-9-13(22(16)21-15)11-4-5-12(17(18)23)14(8-11)24-3/h4-10H,1-3H3,(H2,18,23)(H,20,21)
Definition date:	2015-04-07
Last modified:	2015-05-22
Release date:	2015-05-27
Identifier:	2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

45T

45T
Name:	{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
Formula:	C12 H21 N5 O9 P2
SMILES:	O=P(O)(O)CCOCC(Cn2c1N=C(N)NC(c1nc2)=O)OCCP(O)(O)=O
InChi:	InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m0/s1
Definition date:	2015-03-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)

4GF

4GF
Name:	N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C27 H30 F N7 O
SMILES:	N(c1n(nc(c1)C2CCN(C(C)C)CC2)c3c(F)cc(cc3)C4CC4)C(=O)c5cnn6c5nccc6
InChi:	InChI=1S/C27H30FN7O/c1-17(2)33-12-8-19(9-13-33)23-15-25(31-27(36)21-16-30-34-11-3-10-29-26(21)34)35(32-23)24-7-6-20(14-22(24)28)18-4-5-18/h3,6-7,10-11,14-19H,4-5,8-9,12-13H2,1-2H3,(H,31,36)
Definition date:	2015-03-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

3QE

3QE
Name:	{[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
Formula:	C12 H21 N5 O9 P2
SMILES:	O=P(O)(O)CCOCC(OCCP(=O)(O)O)Cn1c2N=C(NC(=O)c2nc1)N
InChi:	InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1
Definition date:	2014-10-07
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	{[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)

3U7

3U7
Name:	4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
Formula:	C16 H16 Cl2 N2 O4
SMILES:	O=C(c1ccc(OCCCC(=O)O)c(Cl)c1Cl)CCc2nccn2
InChi:	InChI=1S/C16H16Cl2N2O4/c17-15-10(11(21)4-6-13-19-7-8-20-13)3-5-12(16(15)18)24-9-1-2-14(22)23/h3,5,7-8H,1-2,4,6,9H2,(H,19,20)(H,22,23)
Definition date:	2014-10-30
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid

3U8

3U8
Name:	4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
Formula:	C16 H17 Cl N2 O4
SMILES:	O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn2
InChi:	InChI=1S/C16H17ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3,5,7-8,10H,1-2,4,6,9H2,(H,18,19)(H,21,22)
Definition date:	2014-10-30
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid

MD9

MD9
Name:	Magnesium deuteroporphyrin IX
Formula:	C30 H28 Mg N4 O4
SMILES:	O=C(O)CCC=1C2=Cc4c(c(c3C=C5C=C(C=6C=C7C=C(C8=CC(C=1C)=N2[Mg](n34)(N5=6)N78)C)C)C)CCC(=O)O
InChi:	InChI=1S/C30H30N4O4.Mg/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20
Definition date:	2015-01-29
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]magnesium

4GQ

4GQ
Name:	N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
Formula:	C29 H38 Cl2 N4 O4
SMILES:	c1c4c(c(cc1)C(CNCCN(C2CCCCC2)C(CCNCCc3cc(c(cc3)Cl)Cl)=O)O)OCC(=O)N4
InChi:	InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1
Definition date:	2015-03-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide

TII

TII
Name:	(5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane
Formula:	C16 H25 N3 O
SMILES:	CN1CCCC12CN(CC2)c3cc(OC(C)C)cnc3
InChi:	InChI=1S/C16H25N3O/c1-13(2)20-15-9-14(10-17-11-15)19-8-6-16(12-19)5-4-7-18(16)3/h9-11,13H,4-8,12H2,1-3H3/t16-/m1/s1
Definition date:	2015-04-30
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	(5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane

2WZ

2WZ
Name:	N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
Formula:	C25 H24 Cl F N4 O3 S2
SMILES:	Fc1c(ncc(Cl)c1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5)N
InChi:	InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1
Definition date:	2014-03-24
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide

33K

33K
Name:	N-benzyl-N-(carboxymethyl)glycyl-L-histidine
Formula:	C17 H20 N4 O5
SMILES:	O=C(O)CN(Cc1ccccc1)CC(=O)NC(C(=O)O)Cc2cncn2
InChi:	InChI=1S/C17H20N4O5/c22-15(20-14(17(25)26)6-13-7-18-11-19-13)9-21(10-16(23)24)8-12-4-2-1-3-5-12/h1-5,7,11,14H,6,8-10H2,(H,18,19)(H,20,22)(H,23,24)(H,25,26)/t14-/m0/s1
Definition date:	2014-06-09
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-benzyl-N-(carboxymethyl)glycyl-L-histidine

3D0

3D0
Name:	N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide
Formula:	C30 H45 N7 O6
SMILES:	O=C(N)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C)CCCCN)COCc1cccnc1)C(O)C)Cc2ccccc2
InChi:	InChI=1S/C30H45N7O6/c1-20(38)27(30(42)37-26(28(32)40)15-22-9-4-3-5-10-22)34-17-24(19-43-18-23-11-8-14-33-16-23)36-29(41)25(35-21(2)39)12-6-7-13-31/h3-5,8-11,14,16,20,24-27,34,38H,6-7,12-13,15,17-19,31H2,1-2H3,(H2,32,40)(H,35,39)(H,36,41)(H,37,42)/t20-,24-,25+,26+,27-/m0/s1
Definition date:	2014-07-28
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide

3D4

3D4
Name:	N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide
Formula:	C33 H45 N7 O5
SMILES:	O=C(N)C(NC(O)C(NC(=O)CNC(=O)C(NCc2ccc(c1cccnc1)cc2)CCCCN)C(O)C)Cc3ccccc3
InChi:	InChI=1S/C33H45N7O5/c1-22(41)30(33(45)39-28(31(35)43)18-23-8-3-2-4-9-23)40-29(42)21-38-32(44)27(11-5-6-16-34)37-19-24-12-14-25(15-13-24)26-10-7-17-36-20-26/h2-4,7-10,12-15,17,20,22,27-28,30,33,37,39,41,45H,5-6,11,16,18-19,21,34H2,1H3,(H2,35,43)(H,38,44)(H,40,42)/t22-,27+,28-,30+,33-/m1/s1
Definition date:	2014-07-28
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide

XPF

XPF
Name:	N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide
Formula:	C18 H20 N2 O4 S2
SMILES:	O=S(=O)(NC3COCC3Oc2ccc(c1sc(C#N)cc1)cc2)C(C)C
InChi:	InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1
Definition date:	2014-12-02
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide

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